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CrTeAs

Alexandria ALEX

Alex-ID: agm002145281 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CrTeAs
Alex-ID
agm002145281
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
136.17
ų
Cell a
3.4804
Å
Cell b
6.9521
Å
Cell c
6.6364
Å
α angle
117.42
°
β angle
105.21
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTeAs
Cr
2.00 · 33.3%
As
2.00 · 33.3%
Te
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1137
eV/atom
Formation energy
-0.0556
eV/atom
Corrected total energy
-35.1629
eV
Raw total energy
-35.1629
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0281
eV
DOS at Fermi level
2.2812
Total magnetisation
4.0251
μB

Additional Information

Prototype ID

ABC_230_spg8

Decomposition

CrAs2 Cr5Te8 As

Computed at

2018-05-23 15:39:03

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: agm002145281).

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 agm002145281
data_agm002145281
_cell_length_a     3.48040
_cell_length_b     6.95212
_cell_length_c     6.63640
_cell_angle_alpha  117.41850
_cell_angle_beta   105.20863
_cell_angle_gamma  89.99805
_cell_volume       136.17129
_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 0.37689 0.94344 0.75339 1.00000
  Cr2 Cr 0.62311 0.05656 0.24661 1.00000
  As1 As 0.97376 0.79854 0.94723 1.00000
  As2 As 0.02624 0.20146 0.05277 1.00000
  Te1 Te 0.69373 0.74384 0.38796 1.00000
  Te2 Te 0.30627 0.25616 0.61204 1.00000
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