Navigation

HEAS Data Platform · Materials Science Database

MnGaHSe2

Alexandria ALEX

Alex-ID: agm007208972 · Space group: P1 (#1)

Basic Information

Formula
MnGaHSe2
Alex-ID
agm007208972
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
246.64
ų
Cell a
6.2270
Å
Cell b
6.4122
Å
Cell c
7.2273
Å
α angle
113.95
°
β angle
109.01
°
γ angle
74.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnGaHSe2
Mn
2.00 · 20.0%
Ga
2.00 · 20.0%
H
2.00 · 20.0%
Se
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2557
eV/atom
Formation energy
-0.1660
eV/atom
Corrected total energy
-46.4999
eV
Raw total energy
-46.4999
eV

Electronic Structure

Indirect band gap
0.4977
eV
Direct band gap
0.5507
eV
DOS at Fermi level
-0.1564
Total magnetisation
10.0007
μB

Additional Information

Prototype ID

ABCD2_2217_spg1

Decomposition

Mn(GaSe2)2 Mn(HSe)2 Mn4H3 GaSe

Computed at

2024-07-10 00:51:43.847475

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: agm007208972).

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 agm007208972
data_agm007208972
_cell_length_a     6.22695
_cell_length_b     6.41224
_cell_length_c     7.22729
_cell_angle_alpha  113.94824
_cell_angle_beta   109.01307
_cell_angle_gamma  74.98414
_cell_volume       246.64407
_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 0.06085 0.78002 0.52637 1.00000
  Mn2 Mn 0.04826 0.26110 0.50071 1.00000
  Ga1 Ga 0.54940 0.61242 0.72067 1.00000
  Ga2 Ga 0.40080 0.45137 0.98334 1.00000
  H1 H 0.83300 0.91397 0.13980 1.00000
  H2 H 0.88078 0.41583 0.11508 1.00000
  Se1 Se 0.38533 0.02622 0.67338 1.00000
  Se2 Se 0.98462 0.65008 0.78677 1.00000
  Se3 Se 0.12835 0.38135 0.23049 1.00000
  Se4 Se 0.72858 0.00765 0.32340 1.00000
Get direct link