Cs2MgH8(CO5)2
Alexandria ALEXAlex-ID: agm005267331 · Space group: Pbca (#61)
Basic Information
Formula
Cs2MgH8(CO5)2
Alex-ID
agm005267331
Elements
5
Sites
92
Space group
Pbca (#61)
Crystal system
orthorhombic
Volume
1,116.13
ų
Cell a
6.6430
Å
Cell b
12.7148
Å
Cell c
13.2143
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Cs2MgH8(CO5)2
Cs
8.00 · 8.7%
Mg
4.00 · 4.3%
H
32.00 · 34.8%
C
8.00 · 8.7%
O
40.00 · 43.5%
Energy & Stability
Energy above hull
0.0001
eV/atom
Formation energy
-1.8178
eV/atom
Corrected total energy
-556.2617
eV
Raw total energy
-528.1701
eV
Electronic Structure
Indirect band gap
4.5014
eV
Direct band gap
4.5241
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D8E10_3_spg61
Decomposition
Cs2MgH8(CO5)2
Computed at
2023-03-23 04:57:14.562108
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: agm005267331).
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 agm005267331
data_agm005267331
_cell_length_a 6.64296
_cell_length_b 12.71481
_cell_length_c 13.21428
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1116.13001
_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
Cs1 Cs 0.64012 0.26733 0.37297 1.00000
Cs2 Cs 0.14012 0.23267 0.62703 1.00000
Cs3 Cs 0.35988 0.76733 0.12703 1.00000
Cs4 Cs 0.85988 0.73267 0.87297 1.00000
Cs5 Cs 0.35988 0.73267 0.62703 1.00000
Cs6 Cs 0.85988 0.76733 0.37297 1.00000
Cs7 Cs 0.64012 0.23267 0.87297 1.00000
Cs8 Cs 0.14012 0.26733 0.12703 1.00000
Mg1 Mg 0.50000 0.00000 0.50000 1.00000
Mg2 Mg 0.00000 0.50000 0.50000 1.00000
Mg3 Mg 0.50000 0.50000 0.00000 1.00000
Mg4 Mg 0.00000 0.00000 0.00000 1.00000
H1 H 0.72057 0.56849 0.60760 1.00000
H2 H 0.22057 0.93151 0.39240 1.00000
H3 H 0.27943 0.06849 0.89240 1.00000
H4 H 0.77943 0.43151 0.10760 1.00000
H5 H 0.27943 0.43151 0.39240 1.00000
H6 H 0.77943 0.06849 0.60760 1.00000
H7 H 0.72057 0.93151 0.10760 1.00000
H8 H 0.22057 0.56849 0.89240 1.00000
H9 H 0.84651 0.68221 0.60077 1.00000
H10 H 0.34651 0.81779 0.39923 1.00000
H11 H 0.15349 0.18221 0.89923 1.00000
H12 H 0.65349 0.31779 0.10077 1.00000
H13 H 0.15349 0.31779 0.39923 1.00000
H14 H 0.65349 0.18221 0.60077 1.00000
H15 H 0.84651 0.81779 0.10077 1.00000
H16 H 0.34651 0.68221 0.89923 1.00000
H17 H 0.62874 0.48488 0.79019 1.00000
H18 H 0.12874 0.01512 0.20981 1.00000
H19 H 0.37126 0.98488 0.70981 1.00000
H20 H 0.87126 0.51512 0.29019 1.00000
H21 H 0.37126 0.51512 0.20981 1.00000
H22 H 0.87126 0.98488 0.79019 1.00000
H23 H 0.62874 0.01512 0.29019 1.00000
H24 H 0.12874 0.48488 0.70981 1.00000
H25 H 0.82876 0.48057 0.85592 1.00000
H26 H 0.32876 0.01943 0.14408 1.00000
H27 H 0.17124 0.98057 0.64408 1.00000
H28 H 0.67124 0.51943 0.35592 1.00000
H29 H 0.17124 0.51943 0.14408 1.00000
H30 H 0.67124 0.98057 0.85592 1.00000
H31 H 0.82876 0.01943 0.35592 1.00000
H32 H 0.32876 0.48057 0.64408 1.00000
C1 C 0.66024 0.11467 0.12203 1.00000
C2 C 0.16024 0.38533 0.87797 1.00000
C3 C 0.33976 0.61467 0.37797 1.00000
C4 C 0.83976 0.88533 0.62203 1.00000
C5 C 0.33976 0.88533 0.87797 1.00000
C6 C 0.83976 0.61467 0.12203 1.00000
C7 C 0.66024 0.38533 0.62203 1.00000
C8 C 0.16024 0.11467 0.37797 1.00000
O1 O 0.69233 0.88833 0.55791 1.00000
O2 O 0.19233 0.61167 0.44209 1.00000
O3 O 0.30767 0.38833 0.94209 1.00000
O4 O 0.80767 0.11167 0.05791 1.00000
O5 O 0.30767 0.11167 0.44209 1.00000
O6 O 0.80767 0.38833 0.55791 1.00000
O7 O 0.69233 0.61167 0.05791 1.00000
O8 O 0.19233 0.88833 0.94209 1.00000
O9 O 0.58449 0.20329 0.15061 1.00000
O10 O 0.08449 0.29671 0.84939 1.00000
O11 O 0.41551 0.70329 0.34939 1.00000
O12 O 0.91551 0.79671 0.65061 1.00000
O13 O 0.41551 0.79671 0.84939 1.00000
O14 O 0.91551 0.70329 0.15061 1.00000
O15 O 0.58449 0.29671 0.65061 1.00000
O16 O 0.08449 0.20329 0.34939 1.00000
O17 O 0.41389 0.52589 0.34138 1.00000
O18 O 0.91389 0.97411 0.65862 1.00000
O19 O 0.58611 0.02589 0.15862 1.00000
O20 O 0.08611 0.47411 0.84138 1.00000
O21 O 0.58611 0.47411 0.65862 1.00000
O22 O 0.08611 0.02589 0.34138 1.00000
O23 O 0.41389 0.97411 0.84138 1.00000
O24 O 0.91389 0.52589 0.15862 1.00000
O25 O 0.68761 0.11435 0.56501 1.00000
O26 O 0.18761 0.38565 0.43499 1.00000
O27 O 0.31239 0.61435 0.93499 1.00000
O28 O 0.81239 0.88565 0.06501 1.00000
O29 O 0.31239 0.88565 0.43499 1.00000
O30 O 0.81239 0.61435 0.56501 1.00000
O31 O 0.68761 0.38565 0.06501 1.00000
O32 O 0.18761 0.11435 0.93499 1.00000
O33 O 0.67974 0.00783 0.36087 1.00000
O34 O 0.17974 0.49217 0.63913 1.00000
O35 O 0.32026 0.50783 0.13913 1.00000
O36 O 0.82026 0.99217 0.86087 1.00000
O37 O 0.32026 0.99217 0.63913 1.00000
O38 O 0.82026 0.50783 0.36087 1.00000
O39 O 0.67974 0.49217 0.86087 1.00000
O40 O 0.17974 0.00783 0.13913 1.00000
