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Mg3H6SeO3

Alexandria ALEX

Alex-ID: agm005256547 · Space group: P1 (#1)

Basic Information

Formula
Mg3H6SeO3
Alex-ID
agm005256547
Elements
4
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
156.35
ų
Cell a
3.6983
Å
Cell b
5.6924
Å
Cell c
7.7142
Å
α angle
93.48
°
β angle
74.79
°
γ angle
89.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H6SeO3
Mg
3.00 · 23.1%
H
6.00 · 46.2%
Se
1.00 · 7.7%
O
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1045
eV/atom
Formation energy
-1.3607
eV/atom
Corrected total energy
-60.2770
eV
Raw total energy
-58.1701
eV

Electronic Structure

Indirect band gap
2.7538
eV
Direct band gap
2.7626
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D6_29_spg1

Decomposition

H4O MgSe MgO H2

Computed at

2023-05-06 14:47:24.259752

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: agm005256547).

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

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005256547
data_agm005256547
_cell_length_a     3.69830
_cell_length_b     5.69244
_cell_length_c     7.71415
_cell_angle_alpha  93.48492
_cell_angle_beta   74.78948
_cell_angle_gamma  89.24226
_cell_volume       156.35030
_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 0.92896 0.05824 0.57295 1.00000
  Mg2 Mg 0.76814 0.54686 0.88178 1.00000
  Mg3 Mg 0.17540 0.02465 0.03734 1.00000
  H1 H 0.78307 0.21295 0.32386 1.00000
  H2 H 0.44487 0.46990 0.32193 1.00000
  H3 H 0.13744 0.45087 0.12444 1.00000
  H4 H 0.60835 0.83011 0.19518 1.00000
  H5 H 0.87506 0.34439 0.68368 1.00000
  H6 H 0.45179 0.54250 0.40720 1.00000
  Se1 Se 0.36134 0.81854 0.70181 1.00000
  O1 O 0.19784 0.38706 0.99940 1.00000
  O2 O 0.65479 0.84629 0.06574 1.00000
  O3 O 0.98468 0.09592 0.31296 1.00000
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