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CdSiHgTe4

Alexandria ALEX

Alex-ID: agm067867461 · Space group: I-4 (#82)

Basic Information

Formula
CdSiHgTe4
Alex-ID
agm067867461
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
235.85
ų
Cell a
7.5511
Å
Cell b
7.5511
Å
Cell c
7.5511
Å
α angle
131.59
°
β angle
131.59
°
γ angle
70.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdSiHgTe4
Cd
1.00 · 14.3%
Si
1.00 · 14.3%
Hg
1.00 · 14.3%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0045
eV/atom
Formation energy
-0.1877
eV/atom
Corrected total energy
-20.5879
eV
Raw total energy
-20.5879
eV

Electronic Structure

Indirect band gap
0.6019
eV
Direct band gap
0.6019
eV
DOS at Fermi level
-0.0555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_27_spg82

Decomposition

Si(HgTe2)2 SiTe2 CdTe

Computed at

2025-05-22 22:04:04

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: agm067867461).

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 agm067867461
data_agm067867461
_cell_length_a     7.55107
_cell_length_b     7.55107
_cell_length_c     7.55107
_cell_angle_alpha  131.59295
_cell_angle_beta   131.59295
_cell_angle_gamma  70.87269
_cell_volume       235.85191
_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
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.25000 0.75000 0.50000 1.00000
  Te1 Te 0.62554 0.18705 0.05066 1.00000
  Te2 Te 0.42512 0.37446 0.56151 1.00000
  Te3 Te 0.13639 0.57488 0.94934 1.00000
  Te4 Te 0.81295 0.86361 0.43849 1.00000
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