MgH2(CO2)2
Alexandria ALEXAlex-ID: agm005261332 · Space group: Pca2_1 (#29)
Basic Information
Formula
MgH2(CO2)2
Alex-ID
agm005261332
Elements
4
Sites
216
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
2,737.04
ų
Cell a
14.1300
Å
Cell b
7.6485
Å
Cell c
25.3256
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgH2(CO2)2
Mg
24.00 · 11.1%
H
48.00 · 22.2%
C
48.00 · 22.2%
O
96.00 · 44.4%
Energy & Stability
Energy above hull
0.1188
eV/atom
Formation energy
-1.7032
eV/atom
Corrected total energy
-1,480.4084
eV
Raw total energy
-1,412.9886
eV
Electronic Structure
Indirect band gap
4.7553
eV
Direct band gap
4.7596
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0007
μB
Additional Information
Prototype ID
AB2C2D4_828_spg29
Decomposition
MgCO3 H2O C
Computed at
2024-10-19 11:00:28
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005261332).
Reference
Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620
BibTeX
@article{Cavignac2026Alexandria,
author = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
and Marques, Miguel A. L.},
title = {{AI}-Driven expansion and application of the {A}lexandria database},
journal = {Journal of Physics: Materials},
year = {2026},
volume = {9},
number = {2},
pages = {025014},
doi = {10.1088/2515-7639/ae6620},
url = {https://doi.org/10.1088/2515-7639/ae6620}
}3D Crystal Structure Rendering
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005261332
data_agm005261332
_cell_length_a 14.13002
_cell_length_b 7.64854
_cell_length_c 25.32557
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2737.03657
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Mg1 Mg 0.96094 0.84737 0.67072 1.00000
Mg2 Mg 0.03906 0.15263 0.17072 1.00000
Mg3 Mg 0.53906 0.84737 0.17072 1.00000
Mg4 Mg 0.46094 0.15263 0.67072 1.00000
Mg5 Mg 0.84345 0.17793 0.62424 1.00000
Mg6 Mg 0.15655 0.82207 0.12424 1.00000
Mg7 Mg 0.65655 0.17793 0.12424 1.00000
Mg8 Mg 0.34345 0.82207 0.62424 1.00000
Mg9 Mg 0.83611 0.51111 0.70454 1.00000
Mg10 Mg 0.16389 0.48889 0.20454 1.00000
Mg11 Mg 0.66389 0.51111 0.20454 1.00000
Mg12 Mg 0.33611 0.48889 0.70454 1.00000
Mg13 Mg 0.58108 0.48601 0.38670 1.00000
Mg14 Mg 0.41892 0.51399 0.88670 1.00000
Mg15 Mg 0.91892 0.48601 0.88670 1.00000
Mg16 Mg 0.08108 0.51399 0.38670 1.00000
Mg17 Mg 0.58848 0.81986 0.46387 1.00000
Mg18 Mg 0.41152 0.18014 0.96387 1.00000
Mg19 Mg 0.91152 0.81986 0.96387 1.00000
Mg20 Mg 0.08848 0.18014 0.46387 1.00000
Mg21 Mg 0.70797 0.15365 0.42322 1.00000
Mg22 Mg 0.29203 0.84635 0.92322 1.00000
Mg23 Mg 0.79203 0.15365 0.92322 1.00000
Mg24 Mg 0.20797 0.84635 0.42322 1.00000
H1 H 0.00321 0.28247 0.75749 1.00000
H2 H 0.99679 0.71753 0.25749 1.00000
H3 H 0.49679 0.28247 0.25749 1.00000
H4 H 0.50321 0.71753 0.75749 1.00000
H5 H 0.67729 0.94457 0.68480 1.00000
H6 H 0.32271 0.05543 0.18480 1.00000
H7 H 0.82271 0.94457 0.18480 1.00000
H8 H 0.17729 0.05543 0.68480 1.00000
H9 H 0.07023 0.90750 0.56642 1.00000
H10 H 0.92977 0.09250 0.06642 1.00000
H11 H 0.42977 0.90750 0.06642 1.00000
H12 H 0.57023 0.09250 0.56642 1.00000
H13 H 0.62341 0.46127 0.68772 1.00000
H14 H 0.37659 0.53873 0.18772 1.00000
H15 H 0.87659 0.46127 0.18772 1.00000
H16 H 0.12341 0.53873 0.68772 1.00000
H17 H 0.95013 0.62052 0.56041 1.00000
H18 H 0.04987 0.37948 0.06041 1.00000
H19 H 0.54987 0.62052 0.06041 1.00000
H20 H 0.45013 0.37948 0.56041 1.00000
H21 H 0.02159 0.80570 0.79053 1.00000
H22 H 0.97841 0.19430 0.29053 1.00000
H23 H 0.47841 0.80570 0.29053 1.00000
H24 H 0.52159 0.19430 0.79053 1.00000
H25 H 0.75394 0.84620 0.55084 1.00000
H26 H 0.24606 0.15380 0.05084 1.00000
H27 H 0.74606 0.84620 0.05084 1.00000
H28 H 0.25394 0.15380 0.55084 1.00000
H29 H 0.75254 0.72124 0.33366 1.00000
H30 H 0.24746 0.27876 0.83366 1.00000
H31 H 0.74746 0.72124 0.83366 1.00000
H32 H 0.25254 0.27876 0.33366 1.00000
H33 H 0.70861 0.38920 0.52872 1.00000
H34 H 0.29139 0.61080 0.02872 1.00000
H35 H 0.79139 0.38920 0.02872 1.00000
H36 H 0.20861 0.61080 0.52872 1.00000
H37 H 0.42496 0.04988 0.40688 1.00000
H38 H 0.57504 0.95012 0.90688 1.00000
H39 H 0.07504 0.04988 0.90688 1.00000
H40 H 0.92496 0.95012 0.40688 1.00000
H41 H 0.36601 0.52616 0.41330 1.00000
H42 H 0.63399 0.47384 0.91330 1.00000
H43 H 0.13399 0.52616 0.91330 1.00000
H44 H 0.86601 0.47384 0.41330 1.00000
H45 H 0.77177 0.19504 0.30334 1.00000
H46 H 0.22823 0.80496 0.80334 1.00000
H47 H 0.72823 0.19504 0.80334 1.00000
H48 H 0.27177 0.80496 0.30334 1.00000
C1 C 0.97574 0.20409 0.72405 1.00000
C2 C 0.02426 0.79591 0.22405 1.00000
C3 C 0.52426 0.20409 0.22405 1.00000
C4 C 0.47574 0.79591 0.72405 1.00000
C5 C 0.74401 0.86927 0.68667 1.00000
C6 C 0.25599 0.13073 0.18667 1.00000
C7 C 0.75599 0.86927 0.18667 1.00000
C8 C 0.24401 0.13073 0.68667 1.00000
C9 C 0.01288 0.00627 0.56438 1.00000
C10 C 0.98712 0.99373 0.06438 1.00000
C11 C 0.48712 0.00627 0.06438 1.00000
C12 C 0.51288 0.99373 0.56438 1.00000
C13 C 0.65335 0.34412 0.66813 1.00000
C14 C 0.34665 0.65588 0.16813 1.00000
C15 C 0.84665 0.34412 0.16813 1.00000
C16 C 0.15335 0.65588 0.66813 1.00000
C17 C 0.91559 0.54254 0.59195 1.00000
C18 C 0.08441 0.45746 0.09195 1.00000
C19 C 0.58441 0.54254 0.09195 1.00000
C20 C 0.41559 0.45746 0.59195 1.00000
C21 C 0.97968 0.68617 0.78212 1.00000
C22 C 0.02032 0.31383 0.28212 1.00000
C23 C 0.52032 0.68617 0.28212 1.00000
C24 C 0.47968 0.31383 0.78212 1.00000
C25 C 0.74267 0.97811 0.53380 1.00000
C26 C 0.25733 0.02189 0.03380 1.00000
C27 C 0.75733 0.97811 0.03380 1.00000
C28 C 0.24267 0.02189 0.53380 1.00000
C29 C 0.72290 0.79657 0.36718 1.00000
C30 C 0.27710 0.20343 0.86718 1.00000
C31 C 0.77710 0.79657 0.86718 1.00000
C32 C 0.22290 0.20343 0.36718 1.00000
C33 C 0.66878 0.46489 0.49882 1.00000
C34 C 0.33122 0.53511 0.99882 1.00000
C35 C 0.83122 0.46489 0.99882 1.00000
C36 C 0.16878 0.53511 0.49882 1.00000
C37 C 0.49073 0.12800 0.40485 1.00000
C38 C 0.50927 0.87200 0.90485 1.00000
C39 C 0.00927 0.12800 0.90485 1.00000
C40 C 0.99073 0.87200 0.40485 1.00000
C41 C 0.39841 0.65124 0.42609 1.00000
C42 C 0.60159 0.34876 0.92609 1.00000
C43 C 0.10159 0.65124 0.92609 1.00000
C44 C 0.89841 0.34876 0.42609 1.00000
C45 C 0.72610 0.31088 0.31026 1.00000
C46 C 0.27390 0.68912 0.81026 1.00000
C47 C 0.77390 0.31088 0.81026 1.00000
C48 C 0.22610 0.68912 0.31026 1.00000
O1 O 0.00295 0.04830 0.71990 1.00000
O2 O 0.99705 0.95170 0.21990 1.00000
O3 O 0.49705 0.04830 0.21990 1.00000
O4 O 0.50295 0.95170 0.71990 1.00000
O5 O 0.91784 0.28137 0.69269 1.00000
O6 O 0.08216 0.71863 0.19269 1.00000
O7 O 0.58216 0.28137 0.19269 1.00000
O8 O 0.41784 0.71863 0.69269 1.00000
O9 O 0.81922 0.94876 0.67105 1.00000
O10 O 0.18078 0.05124 0.17105 1.00000
O11 O 0.68078 0.94876 0.17105 1.00000
O12 O 0.31922 0.05124 0.67105 1.00000
O13 O 0.74094 0.71501 0.70366 1.00000
O14 O 0.25906 0.28499 0.20366 1.00000
O15 O 0.75906 0.71501 0.20366 1.00000
O16 O 0.24094 0.28499 0.70366 1.00000
O17 O 0.95757 0.01057 0.60474 1.00000
O18 O 0.04243 0.98943 0.10474 1.00000
O19 O 0.54243 0.01057 0.10474 1.00000
O20 O 0.45757 0.98943 0.60474 1.00000
O21 O 0.00551 0.10295 0.52495 1.00000
O22 O 0.99449 0.89705 0.02495 1.00000
O23 O 0.49449 0.10295 0.02495 1.00000
O24 O 0.50551 0.89705 0.52495 1.00000
O25 O 0.74295 0.34678 0.66024 1.00000
O26 O 0.25705 0.65322 0.16024 1.00000
O27 O 0.75705 0.34678 0.16024 1.00000
O28 O 0.24295 0.65322 0.66024 1.00000
O29 O 0.59972 0.22012 0.65539 1.00000
O30 O 0.40028 0.77988 0.15539 1.00000
O31 O 0.90028 0.22012 0.15539 1.00000
O32 O 0.09972 0.77988 0.65539 1.00000
O33 O 0.90403 0.61946 0.63663 1.00000
O34 O 0.09597 0.38054 0.13663 1.00000
O35 O 0.59597 0.61946 0.13663 1.00000
O36 O 0.40403 0.38054 0.63663 1.00000
O37 O 0.89120 0.38984 0.58131 1.00000
O38 O 0.10880 0.61016 0.08131 1.00000
O39 O 0.60880 0.38984 0.08131 1.00000
O40 O 0.39120 0.61016 0.58131 1.00000
O41 O 0.94254 0.67823 0.73589 1.00000
O42 O 0.05746 0.32177 0.23589 1.00000
O43 O 0.55746 0.67823 0.23589 1.00000
O44 O 0.44254 0.32177 0.73589 1.00000
O45 O 0.97217 0.57029 0.81660 1.00000
O46 O 0.02783 0.42971 0.31660 1.00000
O47 O 0.52783 0.57029 0.31660 1.00000
O48 O 0.47217 0.42971 0.81660 1.00000
O49 O 0.76535 0.11102 0.55965 1.00000
O50 O 0.23465 0.88898 0.05965 1.00000
O51 O 0.73465 0.11102 0.05965 1.00000
O52 O 0.26535 0.88898 0.55965 1.00000
O53 O 0.70401 0.98179 0.48789 1.00000
O54 O 0.29599 0.01821 0.98789 1.00000
O55 O 0.79599 0.98179 0.98789 1.00000
O56 O 0.20401 0.01821 0.48789 1.00000
O57 O 0.66278 0.71659 0.39659 1.00000
O58 O 0.33722 0.28341 0.89659 1.00000
O59 O 0.83722 0.71659 0.89659 1.00000
O60 O 0.16278 0.28341 0.39659 1.00000
O61 O 0.74995 0.95155 0.37337 1.00000
O62 O 0.25005 0.04845 0.87337 1.00000
O63 O 0.75005 0.95155 0.87337 1.00000
O64 O 0.24995 0.04845 0.37337 1.00000
O65 O 0.65015 0.38458 0.45538 1.00000
O66 O 0.34985 0.61542 0.95538 1.00000
O67 O 0.84985 0.38458 0.95538 1.00000
O68 O 0.15015 0.61542 0.45538 1.00000
O69 O 0.64551 0.61943 0.50912 1.00000
O70 O 0.35449 0.38057 0.00912 1.00000
O71 O 0.85449 0.61943 0.00912 1.00000
O72 O 0.14551 0.38057 0.50912 1.00000
O73 O 0.56732 0.05099 0.41934 1.00000
O74 O 0.43268 0.94901 0.91934 1.00000
O75 O 0.93268 0.05099 0.91934 1.00000
O76 O 0.06732 0.94901 0.41934 1.00000
O77 O 0.48552 0.28318 0.38880 1.00000
O78 O 0.51448 0.71682 0.88880 1.00000
O79 O 0.01448 0.28318 0.88880 1.00000
O80 O 0.98552 0.71682 0.38880 1.00000
O81 O 0.48891 0.64973 0.43068 1.00000
O82 O 0.51109 0.35027 0.93068 1.00000
O83 O 0.01109 0.64973 0.93068 1.00000
O84 O 0.98891 0.35027 0.43068 1.00000
O85 O 0.34708 0.78183 0.43439 1.00000
O86 O 0.65292 0.21817 0.93439 1.00000
O87 O 0.15292 0.78183 0.93439 1.00000
O88 O 0.84708 0.21817 0.43439 1.00000
O89 O 0.68762 0.31956 0.35608 1.00000
O90 O 0.31238 0.68044 0.85608 1.00000
O91 O 0.81238 0.31956 0.85608 1.00000
O92 O 0.18762 0.68044 0.35608 1.00000
O93 O 0.71620 0.42177 0.27441 1.00000
O94 O 0.28380 0.57823 0.77441 1.00000
O95 O 0.78380 0.42177 0.77441 1.00000
O96 O 0.21620 0.57823 0.27441 1.00000
