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InH3Se2

Alexandria ALEX

Alex-ID: agm071079320 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
InH3Se2
Alex-ID
agm071079320
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
346.12
ų
Cell a
7.0211
Å
Cell b
7.0211
Å
Cell c
7.0211
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InH3Se2
In
4.00 · 16.7%
H
12.00 · 50.0%
Se
8.00 · 33.3%

Energy & Stability

Energy above hull
0.7014
eV/atom
Formation energy
0.4564
eV/atom
Corrected total energy
-66.9271
eV
Raw total energy
-66.9271
eV

Electronic Structure

Indirect band gap
0.3088
eV
Direct band gap
0.3088
eV
DOS at Fermi level
1.5378
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5987_spg212

Decomposition

H3Se In2Se3 H2

Computed at

2025-04-29 16:24:59

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: agm071079320).

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 agm071079320
data_agm071079320
_cell_length_a     7.02114
_cell_length_b     7.02114
_cell_length_c     7.02114
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.11722
_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
  In1 In 0.12500 0.12500 0.12500 1.00000
  In2 In 0.37500 0.87500 0.62500 1.00000
  In3 In 0.87500 0.62500 0.37500 1.00000
  In4 In 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.74494 0.50506 1.00000
  H2 H 0.37500 0.25506 0.00506 1.00000
  H3 H 0.87500 0.24494 0.99494 1.00000
  H4 H 0.62500 0.75506 0.49494 1.00000
  H5 H 0.50506 0.12500 0.74494 1.00000
  H6 H 0.00506 0.37500 0.25506 1.00000
  H7 H 0.99494 0.87500 0.24494 1.00000
  H8 H 0.49494 0.62500 0.75506 1.00000
  H9 H 0.74494 0.50506 0.12500 1.00000
  H10 H 0.25506 0.00506 0.37500 1.00000
  H11 H 0.24494 0.99494 0.87500 1.00000
  H12 H 0.75506 0.49494 0.62500 1.00000
  Se1 Se 0.39743 0.39743 0.39743 1.00000
  Se2 Se 0.10257 0.60257 0.89743 1.00000
  Se3 Se 0.60257 0.89743 0.10257 1.00000
  Se4 Se 0.89743 0.10257 0.60257 1.00000
  Se5 Se 0.64743 0.14743 0.35257 1.00000
  Se6 Se 0.85257 0.85257 0.85257 1.00000
  Se7 Se 0.14743 0.35257 0.64743 1.00000
  Se8 Se 0.35257 0.64743 0.14743 1.00000
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