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Cs2In2Hg

Alexandria ALEX

Alex-ID: agm005411970 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2In2Hg
Alex-ID
agm005411970
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
260.93
ų
Cell a
6.9864
Å
Cell b
6.9864
Å
Cell c
6.9864
Å
α angle
112.10
°
β angle
112.10
°
γ angle
104.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2In2Hg
Cs
2.00 · 40.0%
In
2.00 · 40.0%
Hg
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2456
eV/atom
Formation energy
0.0734
eV/atom
Corrected total energy
-7.2463
eV
Raw total energy
-7.2463
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0585
eV
DOS at Fermi level
4.4758
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_202_spg139

Decomposition

CsHg2 Cs2In3 CsHg

Computed at

2023-03-17 15:55:01.777336

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: agm005411970).

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 agm005411970
data_agm005411970
_cell_length_a     6.98635
_cell_length_b     6.98635
_cell_length_c     6.98635
_cell_angle_alpha  112.10144
_cell_angle_beta   112.10144
_cell_angle_gamma  104.32990
_cell_volume       260.93390
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  In1 In 0.65930 0.65930 0.00000 1.00000
  In2 In 0.34070 0.34070 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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