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Cr6TeH2

Alexandria ALEX

Alex-ID: agm097686478 · Space group: P1 (#1)

Basic Information

Formula
Cr6TeH2
Alex-ID
agm097686478
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.93
ų
Cell a
3.8133
Å
Cell b
3.9741
Å
Cell c
8.8521
Å
α angle
93.01
°
β angle
91.14
°
γ angle
89.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr6TeH2
Cr
6.00 · 66.7%
Te
1.00 · 11.1%
H
2.00 · 22.2%

Energy & Stability

Energy above hull
0.5893
eV/atom
Formation energy
0.5041
eV/atom
Corrected total energy
-62.8246
eV
Raw total energy
-62.8246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0114
eV
DOS at Fermi level
5.6774
Total magnetisation
-0.1097
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

Cr2Te3 Cr CrH

Computed at

2025-04-29 16:36:04

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: agm097686478).

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 agm097686478
data_agm097686478
_cell_length_a     3.81330
_cell_length_b     3.97411
_cell_length_c     8.85205
_cell_angle_alpha  93.01482
_cell_angle_beta   91.14029
_cell_angle_gamma  89.56298
_cell_volume       133.93317
_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
  Cr1 Cr 0.54740 0.56018 0.87839 1.00000
  Cr2 Cr 0.53549 0.53795 0.56360 1.00000
  Cr3 Cr 0.03246 0.53768 0.39417 1.00000
  Cr4 Cr 0.04784 0.55614 0.71646 1.00000
  Cr5 Cr 0.49949 0.02244 0.39130 1.00000
  Cr6 Cr 0.55041 0.06240 0.71674 1.00000
  Te1 Te 0.52097 0.49391 0.17924 1.00000
  H1 H 0.89223 0.88190 0.84559 1.00000
  H2 H 0.87372 0.84739 0.56451 1.00000
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