Navigation

HEAS Data Platform · Materials Science Database

Cd3HgTe4

Alexandria ALEX

Alex-ID: agm047459960 · Space group: Pmn2_1 (#31)

Basic Information

Formula
Cd3HgTe4
Alex-ID
agm047459960
Elements
3
Sites
16
Space group
Pmn2_1 (#31)
Crystal system
orthorhombic
Volume
580.95
ų
Cell a
7.6724
Å
Cell b
8.0975
Å
Cell c
9.3509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3HgTe4
Cd
6.00 · 37.5%
Hg
2.00 · 12.5%
Te
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-0.3699
eV/atom
Corrected total energy
-37.3158
eV
Raw total energy
-37.3158
eV

Electronic Structure

Indirect band gap
0.2673
eV
Direct band gap
0.2673
eV
DOS at Fermi level
0.3386
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_22_spg31

Decomposition

HgTe CdTe

Computed at

2024-12-05 00:24:34

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: agm047459960).

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 agm047459960
data_agm047459960
_cell_length_a     7.67239
_cell_length_b     8.09753
_cell_length_c     9.35087
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       580.94545
_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 0.50142 0.83306 0.00000 1.00000
  Cd2 Cd 0.00180 0.66689 0.75004 1.00000
  Cd3 Cd 0.50180 0.33311 0.74996 1.00000
  Cd4 Cd 0.00142 0.16694 0.50000 1.00000
  Cd5 Cd 0.50180 0.33311 0.25004 1.00000
  Cd6 Cd 0.00180 0.66689 0.24996 1.00000
  Hg1 Hg 0.00117 0.16692 0.00000 1.00000
  Hg2 Hg 0.50117 0.83308 0.50000 1.00000
  Te1 Te 0.12762 0.83245 0.00000 1.00000
  Te2 Te 0.62561 0.16640 0.00000 1.00000
  Te3 Te 0.12785 0.33405 0.74923 1.00000
  Te4 Te 0.62785 0.66595 0.75077 1.00000
  Te5 Te 0.12561 0.83360 0.50000 1.00000
  Te6 Te 0.62762 0.16755 0.50000 1.00000
  Te7 Te 0.62785 0.66595 0.24923 1.00000
  Te8 Te 0.12785 0.33405 0.25077 1.00000
Get direct link