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Cd(TeH)2

Alexandria ALEX

Alex-ID: agm005963676 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cd(TeH)2
Alex-ID
agm005963676
Elements
3
Sites
5
Space group
P-1 (#2)
Crystal system
triclinic
Volume
116.39
ų
Cell a
3.3965
Å
Cell b
3.4499
Å
Cell c
12.0948
Å
α angle
124.42
°
β angle
90.47
°
γ angle
85.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(TeH)2
Cd
1.00 · 20.0%
Te
2.00 · 40.0%
H
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4672
eV/atom
Formation energy
0.2494
eV/atom
Corrected total energy
-12.4392
eV
Raw total energy
-12.4392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1018
eV
DOS at Fermi level
1.1744
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2265_spg2

Decomposition

TeH2 CdTe

Computed at

2023-07-09 21:21:26.700632

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: agm005963676).

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 agm005963676
data_agm005963676
_cell_length_a     3.39654
_cell_length_b     3.44992
_cell_length_c     12.09481
_cell_angle_alpha  124.41755
_cell_angle_beta   90.47346
_cell_angle_gamma  85.29387
_cell_volume       116.39496
_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
  Te1 Te 0.52546 0.23178 0.63377 1.00000
  Te2 Te 0.47454 0.76822 0.36623 1.00000
  H1 H 0.73275 0.51944 0.89967 1.00000
  H2 H 0.26725 0.48056 0.10033 1.00000
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