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Mg3H12SeO9

Alexandria ALEX

Alex-ID: agm005255303 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
Mg3H12SeO9
Alex-ID
agm005255303
Elements
4
Sites
25
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.78
ų
Cell a
4.8980
Å
Cell b
9.8912
Å
Cell c
6.6987
Å
α angle
103.58
°
β angle
108.49
°
γ angle
79.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3H12SeO9
Mg
3.00 · 12.0%
H
12.00 · 48.0%
Se
1.00 · 4.0%
O
9.00 · 36.0%

Energy & Stability

Energy above hull
0.1422
eV/atom
Formation energy
-1.5984
eV/atom
Corrected total energy
-131.7357
eV
Raw total energy
-125.4151
eV

Electronic Structure

Indirect band gap
2.3252
eV
Direct band gap
2.3364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9D12_4_spg1

Decomposition

Mg(HO)2 H2O Se

Computed at

2023-05-10 12:25:45.180888

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: agm005255303).

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 agm005255303
data_agm005255303
_cell_length_a     4.89802
_cell_length_b     9.89122
_cell_length_c     6.69871
_cell_angle_alpha  103.58318
_cell_angle_beta   108.49153
_cell_angle_gamma  78.99617
_cell_volume       296.77682
_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 0.99144 0.45791 0.06745 1.00000
  Mg2 Mg 0.78592 0.78745 0.33050 1.00000
  Mg3 Mg 0.60207 0.92683 0.85126 1.00000
  H1 H 0.99452 0.22797 0.17351 1.00000
  H2 H 0.92963 0.21198 0.48176 1.00000
  H3 H 0.72054 0.02173 0.23190 1.00000
  H4 H 0.43612 0.20418 0.42273 1.00000
  H5 H 0.58021 0.55577 0.20689 1.00000
  H6 H 0.25581 0.18480 0.65645 1.00000
  H7 H 0.51439 0.31299 0.31895 1.00000
  H8 H 0.06216 0.38759 0.67547 1.00000
  H9 H 0.35740 0.16323 0.95736 1.00000
  H10 H 0.37001 0.52053 0.41189 1.00000
  H11 H 0.07191 0.55610 0.75785 1.00000
  H12 H 0.72897 0.20826 0.95508 1.00000
  Se1 Se 0.19066 0.75517 0.71037 1.00000
  O1 O 0.81242 0.85527 0.63480 1.00000
  O2 O 0.76135 0.92440 0.16040 1.00000
  O3 O 0.91700 0.25818 0.03505 1.00000
  O4 O 0.37705 0.46311 0.27310 1.00000
  O5 O 0.00672 0.47292 0.78054 1.00000
  O6 O 0.46963 0.12893 0.85397 1.00000
  O7 O 0.71523 0.60379 0.16880 1.00000
  O8 O 0.13331 0.23708 0.53425 1.00000
  O9 O 0.57746 0.21191 0.34967 1.00000
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