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Mn2GaH8S

Alexandria ALEX

Alex-ID: agm007485865 · Space group: P1 (#1)

Basic Information

Formula
Mn2GaH8S
Alex-ID
agm007485865
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.34
ų
Cell a
5.2382
Å
Cell b
6.3309
Å
Cell c
4.4895
Å
α angle
100.64
°
β angle
103.47
°
γ angle
127.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2GaH8S
Mn
2.00 · 16.7%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
S
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.1087
eV/atom
Corrected total energy
-52.7188
eV
Raw total energy
-52.0553
eV

Electronic Structure

Indirect band gap
0.5322
eV
Direct band gap
0.7677
eV
DOS at Fermi level
-0.0567
Total magnetisation
4.9865
μB

Additional Information

Prototype ID

ABC2D8_1879_spg1

Decomposition

MnH2 GaS H2

Computed at

2024-02-07 22:17:02

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: agm007485865).

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 agm007485865
data_agm007485865
_cell_length_a     5.23821
_cell_length_b     6.33091
_cell_length_c     4.48955
_cell_angle_alpha  100.64163
_cell_angle_beta   103.46505
_cell_angle_gamma  127.36823
_cell_volume       104.33793
_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
  Mn1 Mn 0.35848 0.28459 0.73627 1.00000
  Mn2 Mn 0.69832 0.74928 0.33908 1.00000
  Ga1 Ga 0.49165 0.80025 0.80069 1.00000
  H1 H 0.52649 0.08753 0.87607 1.00000
  H2 H 0.70316 0.27185 0.27990 1.00000
  H3 H 0.85525 0.05029 0.32058 1.00000
  H4 H 0.79143 0.64892 0.06819 1.00000
  H5 H 0.30535 0.42749 0.09422 1.00000
  H6 H 0.93808 0.97622 0.73433 1.00000
  H7 H 0.08751 0.92422 0.35952 1.00000
  H8 H 0.42202 0.78144 0.33545 1.00000
  S1 S 0.82227 0.49791 0.55570 1.00000
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