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Mg2H5S2

Alexandria ALEX

Alex-ID: agm007016025 · Space group: C2/m (#12)

Basic Information

Formula
Mg2H5S2
Alex-ID
agm007016025
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.97
ų
Cell a
7.0164
Å
Cell b
7.0164
Å
Cell c
3.5815
Å
α angle
77.97
°
β angle
77.97
°
γ angle
44.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2H5S2
Mg
2.00 · 22.2%
H
5.00 · 55.6%
S
2.00 · 22.2%

Energy & Stability

Energy above hull
0.4028
eV/atom
Formation energy
-0.3816
eV/atom
Corrected total energy
-31.0775
eV
Raw total energy
-29.7506
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.3538
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_612_spg12

Decomposition

H2 MgS

Computed at

2024-01-30 08:11:05.691004

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: agm007016025).

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 agm007016025
data_agm007016025
_cell_length_a     7.01636
_cell_length_b     7.01636
_cell_length_c     3.58155
_cell_angle_alpha  77.96878
_cell_angle_beta   77.96878
_cell_angle_gamma  44.76523
_cell_volume       120.96710
_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 0.14987 0.14987 0.02917 1.00000
  Mg2 Mg 0.85013 0.85013 0.97083 1.00000
  H1 H 0.38692 0.38692 0.54486 1.00000
  H2 H 0.61308 0.61308 0.45514 1.00000
  H3 H 0.09503 0.09503 0.57704 1.00000
  H4 H 0.90497 0.90497 0.42296 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  S1 S 0.34936 0.34936 0.93077 1.00000
  S2 S 0.65064 0.65064 0.06923 1.00000
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