Navigation

HEAS Data Platform · Materials Science Database

CsInHg2Se

Alexandria ALEX

Alex-ID: agm001478065 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CsInHg2Se
Alex-ID
agm001478065
Elements
4
Sites
5
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
289.36
ų
Cell a
6.7049
Å
Cell b
6.4367
Å
Cell c
6.7049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInHg2Se
Cs
1.00 · 20.0%
Hg
2.00 · 40.0%
Se
1.00 · 20.0%
In
1.00 · 20.0%

Energy & Stability

Energy above hull
0.7921
eV/atom
Formation energy
0.2903
eV/atom
Corrected total energy
-6.3873
eV
Raw total energy
-6.3873
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2772
eV
DOS at Fermi level
3.0112
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2_spg123

Decomposition

Cs3InSe3 Hg In

Computed at

2016-10-12 22:44:27

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: agm001478065).

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 agm001478065
data_agm001478065
_cell_length_a     6.70485
_cell_length_b     6.43668
_cell_length_c     6.70485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.36112
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.50000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
Get direct link