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TeH2

Alexandria ALEX

Alex-ID: agm006795752 · Space group: Cmcm (#63)

Basic Information

Formula
TeH2
Alex-ID
agm006795752
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
112.91
ų
Cell a
3.5443
Å
Cell b
3.2847
Å
Cell c
9.8315
Å
α angle
80.57
°
β angle
90.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeH2
Te
2.00 · 33.3%
H
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-19.1451
eV
Raw total energy
-19.1451
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1242
eV
DOS at Fermi level
1.8300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3090_spg71

Decomposition

TeH2

Computed at

2024-05-02 20:41:16.497630

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: agm006795752).

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 agm006795752
data_agm006795752
_cell_length_a     3.54427
_cell_length_b     3.28470
_cell_length_c     9.83149
_cell_angle_alpha  80.56517
_cell_angle_beta   90.03613
_cell_angle_gamma  89.99756
_cell_volume       112.90838
_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
  Te1 Te 0.75046 0.05941 0.88026 1.00000
  Te2 Te 0.24954 0.94059 0.11974 1.00000
  H1 H 0.75114 0.31055 0.37399 1.00000
  H2 H 0.24886 0.68945 0.62601 1.00000
  H3 H 0.74772 0.27489 0.45159 1.00000
  H4 H 0.25228 0.72511 0.54841 1.00000
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