MgH4SeO5
Alexandria ALEXAlex-ID: agm005283511 · Space group: P2_1/c (#14)
Basic Information
Formula
MgH4SeO5
Alex-ID
agm005283511
Elements
4
Sites
44
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
444.86
ų
Cell a
6.5359
Å
Cell b
7.7734
Å
Cell c
8.8712
Å
α angle
90.00
°
β angle
90.00
°
γ angle
99.24
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
MgH4SeO5
Mg
4.00 · 9.1%
H
16.00 · 36.4%
Se
4.00 · 9.1%
O
20.00 · 45.5%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6930
eV/atom
Corrected total energy
-245.8319
eV
Raw total energy
-231.7861
eV
Electronic Structure
Indirect band gap
4.8206
eV
Direct band gap
4.9017
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC4D5_8_spg14
Decomposition
MgH4SeO5
Computed at
2024-10-05 02:08:33
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: agm005283511).
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 agm005283511
data_agm005283511
_cell_length_a 6.53585
_cell_length_b 7.77344
_cell_length_c 8.87122
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 99.24185
_cell_volume 444.86070
_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 0.84815 0.01563 0.13928 1.00000
Mg2 Mg 0.34815 0.51563 0.36072 1.00000
Mg3 Mg 0.15185 0.98437 0.86072 1.00000
Mg4 Mg 0.65185 0.48437 0.63928 1.00000
H1 H 0.06915 0.14190 0.36825 1.00000
H2 H 0.56915 0.64190 0.13175 1.00000
H3 H 0.93085 0.85810 0.63175 1.00000
H4 H 0.43085 0.35810 0.86825 1.00000
H5 H 0.83379 0.12869 0.42998 1.00000
H6 H 0.33379 0.62869 0.07002 1.00000
H7 H 0.16621 0.87131 0.57002 1.00000
H8 H 0.66621 0.37131 0.92998 1.00000
H9 H 0.98460 0.29632 0.98224 1.00000
H10 H 0.48460 0.79632 0.51776 1.00000
H11 H 0.01540 0.70368 0.01776 1.00000
H12 H 0.51540 0.20368 0.48224 1.00000
H13 H 0.93667 0.37235 0.14477 1.00000
H14 H 0.43667 0.87235 0.35523 1.00000
H15 H 0.06333 0.62765 0.85523 1.00000
H16 H 0.56333 0.12765 0.64477 1.00000
Se1 Se 0.60146 0.83817 0.84384 1.00000
Se2 Se 0.10146 0.33817 0.65616 1.00000
Se3 Se 0.39854 0.16183 0.15616 1.00000
Se4 Se 0.89854 0.66183 0.34384 1.00000
O1 O 0.67358 0.76404 0.66964 1.00000
O2 O 0.17358 0.26404 0.83036 1.00000
O3 O 0.32642 0.23596 0.33036 1.00000
O4 O 0.82642 0.73596 0.16964 1.00000
O5 O 0.46009 0.99820 0.79437 1.00000
O6 O 0.96009 0.49820 0.70563 1.00000
O7 O 0.53991 0.00180 0.20563 1.00000
O8 O 0.03991 0.50180 0.29437 1.00000
O9 O 0.82963 0.96268 0.90785 1.00000
O10 O 0.32963 0.46268 0.59215 1.00000
O11 O 0.17037 0.03732 0.09215 1.00000
O12 O 0.67037 0.53732 0.40785 1.00000
O13 O 0.92374 0.08075 0.35749 1.00000
O14 O 0.42374 0.58075 0.14251 1.00000
O15 O 0.07626 0.91925 0.64251 1.00000
O16 O 0.57626 0.41925 0.85749 1.00000
O17 O 0.87771 0.28949 0.06289 1.00000
O18 O 0.37771 0.78949 0.43711 1.00000
O19 O 0.12229 0.71051 0.93711 1.00000
O20 O 0.62229 0.21051 0.56289 1.00000
