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CrTe

Alexandria ALEX

Alex-ID: agm005491086 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrTe
Alex-ID
agm005491086
Elements
2
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
180.14
ų
Cell a
5.2355
Å
Cell b
5.2355
Å
Cell c
7.5886
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTe
Cr
4.00 · 50.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
1.1223
eV/atom
Formation energy
0.9432
eV/atom
Corrected total energy
-43.5143
eV
Raw total energy
-43.5143
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8557
Total magnetisation
4.2505
μB

Additional Information

Prototype ID

AB_61_spg194

Decomposition

Cr2Te3 Cr

Computed at

2023-03-18 19:37:50.198666

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: agm005491086).

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 agm005491086
data_agm005491086
_cell_length_a     5.23550
_cell_length_b     5.23550
_cell_length_c     7.58855
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       180.13812
_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 0.33333 0.66667 0.12630 1.00000
  Cr2 Cr 0.66667 0.33333 0.62630 1.00000
  Cr3 Cr 0.66667 0.33333 0.87370 1.00000
  Cr4 Cr 0.33333 0.66667 0.37370 1.00000
  Te1 Te 0.00000 0.00000 0.25000 1.00000
  Te2 Te 0.00000 0.00000 0.75000 1.00000
  Te3 Te 0.33333 0.66667 0.75000 1.00000
  Te4 Te 0.66667 0.33333 0.25000 1.00000
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