NaMgH2C3O7
Alexandria ALEXAlex-ID: agm005288540 · Space group: P2_1/c (#14)
Basic Information
Formula
NaMgH2C3O7
Alex-ID
agm005288540
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
667.92
ų
Cell a
5.9360
Å
Cell b
15.6105
Å
Cell c
7.3777
Å
α angle
90.00
°
β angle
102.31
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
NaMgH2C3O7
Na
4.00 · 7.1%
Mg
4.00 · 7.1%
H
8.00 · 14.3%
C
12.00 · 21.4%
O
28.00 · 50.0%
Energy & Stability
Energy above hull
0.0409
eV/atom
Formation energy
-1.8830
eV/atom
Corrected total energy
-392.5362
eV
Raw total energy
-372.8721
eV
Electronic Structure
Indirect band gap
3.6880
eV
Direct band gap
3.6880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2D3E7_1_spg14
Decomposition
NaHCO3 MgCO3 H2O C CO2
Computed at
2024-10-04 21:11:48
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: agm005288540).
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 agm005288540
data_agm005288540
_cell_length_a 5.93601
_cell_length_b 15.61051
_cell_length_c 7.37771
_cell_angle_alpha 90.00000
_cell_angle_beta 102.31309
_cell_angle_gamma 90.00000
_cell_volume 667.92318
_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
Na1 Na 0.47773 0.17695 0.30356 1.00000
Na2 Na 0.52227 0.67695 0.19644 1.00000
Na3 Na 0.52227 0.82305 0.69644 1.00000
Na4 Na 0.47773 0.32305 0.80356 1.00000
Mg1 Mg 0.28518 0.39903 0.21061 1.00000
Mg2 Mg 0.71482 0.89903 0.28939 1.00000
Mg3 Mg 0.71482 0.60097 0.78939 1.00000
Mg4 Mg 0.28518 0.10097 0.71061 1.00000
H1 H 0.16514 0.47238 0.86947 1.00000
H2 H 0.83486 0.97238 0.63053 1.00000
H3 H 0.83486 0.52762 0.13053 1.00000
H4 H 0.16514 0.02762 0.36947 1.00000
H5 H 0.05481 0.37736 0.86339 1.00000
H6 H 0.94519 0.87736 0.63661 1.00000
H7 H 0.94519 0.62264 0.13661 1.00000
H8 H 0.05481 0.12264 0.36339 1.00000
C1 C 0.49708 0.53736 0.43111 1.00000
C2 C 0.50292 0.03736 0.06889 1.00000
C3 C 0.50292 0.46264 0.56889 1.00000
C4 C 0.49708 0.96264 0.93111 1.00000
C5 C 0.81178 0.35219 0.21152 1.00000
C6 C 0.18822 0.85219 0.28848 1.00000
C7 C 0.18822 0.64781 0.78848 1.00000
C8 C 0.81178 0.14781 0.71152 1.00000
C9 C 0.95899 0.26832 0.24862 1.00000
C10 C 0.04101 0.76832 0.25138 1.00000
C11 C 0.04101 0.73168 0.75138 1.00000
C12 C 0.95899 0.23168 0.74862 1.00000
O1 O 0.39766 0.52421 0.26330 1.00000
O2 O 0.60234 0.02421 0.23670 1.00000
O3 O 0.60234 0.47579 0.73670 1.00000
O4 O 0.39766 0.97579 0.76330 1.00000
O5 O 0.59322 0.60651 0.49620 1.00000
O6 O 0.40678 0.10651 0.00380 1.00000
O7 O 0.40678 0.39349 0.50380 1.00000
O8 O 0.59322 0.89349 0.99620 1.00000
O9 O 0.59513 0.34412 0.17810 1.00000
O10 O 0.40487 0.84412 0.32190 1.00000
O11 O 0.40487 0.65588 0.82190 1.00000
O12 O 0.59513 0.15588 0.67810 1.00000
O13 O 0.92698 0.42115 0.21673 1.00000
O14 O 0.07302 0.92115 0.28327 1.00000
O15 O 0.07302 0.57885 0.78327 1.00000
O16 O 0.92698 0.07885 0.71673 1.00000
O17 O 0.16648 0.27521 0.22975 1.00000
O18 O 0.83352 0.77521 0.27025 1.00000
O19 O 0.83352 0.72479 0.77025 1.00000
O20 O 0.16648 0.22479 0.72975 1.00000
O21 O 0.86562 0.20179 0.29512 1.00000
O22 O 0.13438 0.70179 0.20488 1.00000
O23 O 0.13438 0.79821 0.70488 1.00000
O24 O 0.86562 0.29821 0.79512 1.00000
O25 O 0.19125 0.41375 0.92204 1.00000
O26 O 0.80875 0.91375 0.57796 1.00000
O27 O 0.80875 0.58625 0.07796 1.00000
O28 O 0.19125 0.08625 0.42204 1.00000
