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MgHS

Alexandria ALEX

Alex-ID: agm005609146 · Space group: P2_1/c (#14)

Basic Information

Formula
MgHS
Alex-ID
agm005609146
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
229.67
ų
Cell a
3.5832
Å
Cell b
7.1678
Å
Cell c
8.9812
Å
α angle
84.64
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgHS
Mg
4.00 · 33.3%
H
4.00 · 33.3%
S
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-1.1421
eV/atom
Corrected total energy
-49.5519
eV
Raw total energy
-46.8981
eV

Electronic Structure

Indirect band gap
3.4384
eV
Direct band gap
3.4657
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_8412_spg14

Decomposition

H2 MgS

Computed at

2023-06-17 15:29:41.237146

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: agm005609146).

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 agm005609146
data_agm005609146
_cell_length_a     3.58323
_cell_length_b     7.16782
_cell_length_c     8.98123
_cell_angle_alpha  84.64147
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00003
_cell_volume       229.66510
_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 0.74996 0.38910 0.37406 1.00000
  Mg2 Mg 0.24996 0.11090 0.62594 1.00000
  Mg3 Mg 0.25004 0.61090 0.62594 1.00000
  Mg4 Mg 0.75004 0.88910 0.37406 1.00000
  H1 H 0.54849 0.97229 0.97198 1.00000
  H2 H 0.04849 0.52771 0.02802 1.00000
  H3 H 0.45151 0.02771 0.02802 1.00000
  H4 H 0.95151 0.47229 0.97198 1.00000
  S1 S 0.74936 0.35635 0.66084 1.00000
  S2 S 0.24936 0.14365 0.33916 1.00000
  S3 S 0.25064 0.64365 0.33916 1.00000
  S4 S 0.75064 0.85635 0.66084 1.00000
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