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Cr2Te

Alexandria ALEX

Alex-ID: agm006211971 · Space group: Fd-3m (#227)

Alexandria Database API

Basic Information

Formula
Cr2Te
Alex-ID
agm006211971
Elements
2
Sites
24
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
469.95
ų
Cell a
8.7268
Å
Cell b
8.7268
Å
Cell c
8.7268
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2Te
Cr
16.00 · 66.7%
Te
8.00 · 33.3%

Energy & Stability

Energy above hull
0.5684
eV/atom
Formation energy
0.4490
eV/atom
Corrected total energy
-168.3307
eV
Raw total energy
-168.3307
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.2396
Total magnetisation
22.8061
μB

Additional Information

Prototype ID

AB2_407_spg227

Decomposition

Cr2Te3 Cr

Computed at

2023-11-14 11:27:57.992984

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: agm006211971).

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 agm006211971
data_agm006211971
_cell_length_a     8.72678
_cell_length_b     8.72678
_cell_length_c     8.72678
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       469.94510
_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 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.50000 0.00000 0.00000 1.00000
  Cr3 Cr 0.50000 0.50000 0.00000 1.00000
  Cr4 Cr 0.50000 0.50000 0.50000 1.00000
  Cr5 Cr 0.86883 0.86883 0.88117 1.00000
  Cr6 Cr 0.86883 0.38117 0.88117 1.00000
  Cr7 Cr 0.38117 0.86883 0.88117 1.00000
  Cr8 Cr 0.86883 0.38117 0.36883 1.00000
  Cr9 Cr 0.38117 0.86883 0.36883 1.00000
  Cr10 Cr 0.38117 0.38117 0.36883 1.00000
  Cr11 Cr 0.13117 0.13117 0.11883 1.00000
  Cr12 Cr 0.13117 0.61883 0.11883 1.00000
  Cr13 Cr 0.61883 0.13117 0.11883 1.00000
  Cr14 Cr 0.13117 0.61883 0.63117 1.00000
  Cr15 Cr 0.61883 0.13117 0.63117 1.00000
  Cr16 Cr 0.61883 0.61883 0.63117 1.00000
  Te1 Te 0.75498 0.75498 0.73506 1.00000
  Te2 Te 0.75498 0.75498 0.25498 1.00000
  Te3 Te 0.75498 0.23506 0.25498 1.00000
  Te4 Te 0.23506 0.75498 0.25498 1.00000
  Te5 Te 0.24502 0.24502 0.26494 1.00000
  Te6 Te 0.24502 0.24502 0.74502 1.00000
  Te7 Te 0.24502 0.76494 0.74502 1.00000
  Te8 Te 0.76494 0.24502 0.74502 1.00000
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