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MgHSe2

Alexandria ALEX

Alex-ID: agm002836282 · Space group: I-42d (#122)

Basic Information

Formula
MgHSe2
Alex-ID
agm002836282
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
149.58
ų
Cell a
5.8849
Å
Cell b
5.8849
Å
Cell c
5.9975
Å
α angle
60.62
°
β angle
60.62
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHSe2
H
2.00 · 25.0%
Mg
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.5545
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-24.5003
eV
Raw total energy
-24.5003
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1091
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_147_spg122

Decomposition

H2Se Se MgSe

Computed at

2015-03-24 21:02:17

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: agm002836282).

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 agm002836282
data_agm002836282
_cell_length_a     5.88486
_cell_length_b     5.88486
_cell_length_c     5.99754
_cell_angle_alpha  60.61956
_cell_angle_beta   60.61956
_cell_angle_gamma  90.00000
_cell_volume       149.57734
_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
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Mg2 Mg 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.54939 0.12500 0.25000 1.00000
  Se2 Se 0.20061 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.45061 0.75000 1.00000
  Se4 Se 0.87500 0.79939 0.75000 1.00000
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