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CsInHgSb

Alexandria ALEX

Alex-ID: agm005181003 · Space group: Cm (#8)

Basic Information

Formula
CsInHgSb
Alex-ID
agm005181003
Elements
4
Sites
4
Space group
Cm (#8)
Crystal system
monoclinic
Volume
165.18
ų
Cell a
4.5311
Å
Cell b
6.9167
Å
Cell c
5.7801
Å
α angle
75.67
°
β angle
90.00
°
γ angle
109.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsInHgSb
Cs
1.00 · 25.0%
In
1.00 · 25.0%
Hg
1.00 · 25.0%
Sb
1.00 · 25.0%

Energy & Stability

Energy above hull
0.1612
eV/atom
Formation energy
-0.1249
eV/atom
Corrected total energy
-8.6092
eV
Raw total energy
-8.6092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2150
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_218_spg8

Decomposition

Cs3In3Sb4 Cs5Hg19 Cs2In2Sb3 In

Computed at

2022-07-10 13:20:22.856509

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: agm005181003).

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 agm005181003
data_agm005181003
_cell_length_a     4.53110
_cell_length_b     6.91669
_cell_length_c     5.78007
_cell_angle_alpha  75.66862
_cell_angle_beta   90.00000
_cell_angle_gamma  109.12001
_cell_volume       165.17734
_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 0.56099 0.12198 0.39042 1.00000
  In1 In 0.22925 0.45850 0.74497 1.00000
  Hg1 Hg 0.30670 0.61340 0.22829 1.00000
  Sb1 Sb 0.85739 0.71478 0.87545 1.00000
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