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CrTe2

Alexandria ALEX

Alex-ID: agm005462672 · Space group: C2/m (#12)

Basic Information

Formula
CrTe2
Alex-ID
agm005462672
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.70
ų
Cell a
6.8556
Å
Cell b
6.8556
Å
Cell c
6.8835
Å
α angle
68.45
°
β angle
68.45
°
γ angle
30.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTe2
Cr
2.00 · 33.3%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1247
eV/atom
Formation energy
-0.0722
eV/atom
Corrected total energy
-32.2467
eV
Raw total energy
-32.2467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
3.2937
Total magnetisation
4.7384
μB

Additional Information

Prototype ID

AB2_103_spg12

Decomposition

CrTe2

Computed at

2023-03-20 16:43:35.005791

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: agm005462672).

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 agm005462672
data_agm005462672
_cell_length_a     6.85564
_cell_length_b     6.85564
_cell_length_c     6.88350
_cell_angle_alpha  68.44946
_cell_angle_beta   68.44946
_cell_angle_gamma  30.92066
_cell_volume       153.69628
_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 0.88053 0.88053 0.54299 1.00000
  Cr2 Cr 0.11947 0.11947 0.45701 1.00000
  Te1 Te 0.51909 0.51909 0.25380 1.00000
  Te2 Te 0.22206 0.22206 0.73652 1.00000
  Te3 Te 0.48091 0.48091 0.74620 1.00000
  Te4 Te 0.77794 0.77794 0.26348 1.00000
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