Navigation

HEAS Data Platform · Materials Science Database

In(H4Se)2

Alexandria ALEX

Alex-ID: agm006513068 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In(H4Se)2
Alex-ID
agm006513068
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
148.60
ų
Cell a
3.0212
Å
Cell b
5.6720
Å
Cell c
19.0010
Å
α angle
99.63
°
β angle
150.40
°
γ angle
91.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(H4Se)2
H
8.00 · 72.7%
Se
2.00 · 18.2%
In
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1402
eV/atom
Formation energy
0.0065
eV/atom
Corrected total energy
-35.5970
eV
Raw total energy
-35.5970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0248
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_3906_spg12

Decomposition

H3Se In2Se3 H2

Computed at

2024-01-30 12:24:05

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: agm006513068).

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 agm006513068
data_agm006513068
_cell_length_a     3.02123
_cell_length_b     5.67200
_cell_length_c     19.00096
_cell_angle_alpha  99.62582
_cell_angle_beta   150.40457
_cell_angle_gamma  91.39256
_cell_volume       148.60459
_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
  H1 H 0.97620 0.94923 0.63295 1.00000
  H2 H 0.50109 0.12949 0.45237 1.00000
  H3 H 0.41159 0.37432 0.34654 1.00000
  H4 H 0.44029 0.10087 0.89683 1.00000
  H5 H 0.58864 0.62559 0.65343 1.00000
  H6 H 0.49825 0.87053 0.54766 1.00000
  H7 H 0.02345 0.05078 0.36708 1.00000
  H8 H 0.55990 0.89924 0.10314 1.00000
  Se1 Se 0.23948 0.51502 0.77370 1.00000
  Se2 Se 0.76102 0.48502 0.22633 1.00000
  In1 In 0.50008 0.00009 0.99998 1.00000
Get direct link