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HfIn2Se3

Alexandria ALEX

Alex-ID: agm071297936 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
HfIn2Se3
Alex-ID
agm071297936
Elements
3
Sites
24
Space group
P4_332 (#212)
Crystal system
cubic
Volume
621.63
ų
Cell a
8.5345
Å
Cell b
8.5345
Å
Cell c
8.5345
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfIn2Se3
Hf
4.00 · 16.7%
In
8.00 · 33.3%
Se
12.00 · 50.0%

Energy & Stability

Energy above hull
0.1793
eV/atom
Formation energy
-0.6625
eV/atom
Corrected total energy
-119.7579
eV
Raw total energy
-119.7579
eV

Electronic Structure

Indirect band gap
0.5782
eV
Direct band gap
0.6564
eV
DOS at Fermi level
-0.3640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_205_spg213

Decomposition

InSe HfSe2 In

Computed at

2024-08-07 06:38:24.218518

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: agm071297936).

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 agm071297936
data_agm071297936
_cell_length_a     8.53448
_cell_length_b     8.53448
_cell_length_c     8.53448
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       621.62918
_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
  Hf1 Hf 0.62500 0.62500 0.62500 1.00000
  Hf2 Hf 0.87500 0.37500 0.12500 1.00000
  Hf3 Hf 0.37500 0.12500 0.87500 1.00000
  Hf4 Hf 0.12500 0.87500 0.37500 1.00000
  In1 In 0.28521 0.28521 0.28521 1.00000
  In2 In 0.21479 0.71479 0.78521 1.00000
  In3 In 0.71479 0.78521 0.21479 1.00000
  In4 In 0.78521 0.21479 0.71479 1.00000
  In5 In 0.53521 0.03521 0.46479 1.00000
  In6 In 0.96479 0.96479 0.96479 1.00000
  In7 In 0.03521 0.46479 0.53521 1.00000
  In8 In 0.46479 0.53521 0.03521 1.00000
  Se1 Se 0.62500 0.20034 0.04966 1.00000
  Se2 Se 0.87500 0.79966 0.54966 1.00000
  Se3 Se 0.37500 0.70034 0.45034 1.00000
  Se4 Se 0.12500 0.29966 0.95034 1.00000
  Se5 Se 0.04966 0.62500 0.20034 1.00000
  Se6 Se 0.54966 0.87500 0.79966 1.00000
  Se7 Se 0.45034 0.37500 0.70034 1.00000
  Se8 Se 0.95034 0.12500 0.29966 1.00000
  Se9 Se 0.20034 0.04966 0.62500 1.00000
  Se10 Se 0.79966 0.54966 0.87500 1.00000
  Se11 Se 0.70034 0.45034 0.37500 1.00000
  Se12 Se 0.29966 0.95034 0.12500 1.00000
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