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CdTeH

Alexandria ALEX

Alex-ID: agm007363735 · Space group: C2/m (#12)

Basic Information

Formula
CdTeH
Alex-ID
agm007363735
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
174.62
ų
Cell a
4.6775
Å
Cell b
4.6775
Å
Cell c
9.2238
Å
α angle
92.08
°
β angle
87.92
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdTeH
Cd
2.00 · 33.3%
Te
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.2894
eV/atom
Corrected total energy
-16.3463
eV
Raw total energy
-16.3463
eV

Electronic Structure

Indirect band gap
0.9409
eV
Direct band gap
0.9409
eV
DOS at Fermi level
-0.0104
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_38_spg166

Decomposition

H2 CdTe

Computed at

2025-04-14 10:45:46

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: agm007363735).

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 agm007363735
data_agm007363735
_cell_length_a     4.67750
_cell_length_b     4.67750
_cell_length_c     9.22379
_cell_angle_alpha  92.07601
_cell_angle_beta   87.92399
_cell_angle_gamma  119.99846
_cell_volume       174.62011
_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 0.33736 0.66264 0.38648 1.00000
  Cd2 Cd 0.66264 0.33736 0.61352 1.00000
  Te1 Te 0.67555 0.32445 0.28333 1.00000
  Te2 Te 0.32445 0.67555 0.71667 1.00000
  H1 H 0.03600 0.96400 0.97282 1.00000
  H2 H 0.96400 0.03600 0.02718 1.00000
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