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CrTeBr

Alexandria ALEX

Alex-ID: agm003603887 · Space group: P4_2/mmc (#131)

Basic Information

Formula
CrTeBr
Alex-ID
agm003603887
Elements
3
Sites
12
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
335.78
ų
Cell a
5.5637
Å
Cell b
7.7687
Å
Cell c
7.7687
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrTeBr
Cr
4.00 · 33.3%
Te
4.00 · 33.3%
Br
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.4412
eV/atom
Corrected total energy
-63.0467
eV
Raw total energy
-63.0467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2880
Total magnetisation
12.3953
μB

Additional Information

Prototype ID

ABC_52_spg131

Decomposition

CrTeBr

Computed at

2022-03-06 15:47:43.552373

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: agm003603887).

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 agm003603887
data_agm003603887
_cell_length_a     5.56365
_cell_length_b     7.76869
_cell_length_c     7.76869
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.78089
_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 0.76636 1.00000
  Cr2 Cr 0.50000 0.23364 0.50000 1.00000
  Cr3 Cr 0.50000 0.76636 0.50000 1.00000
  Cr4 Cr 0.00000 0.50000 0.23364 1.00000
  Te1 Te 0.00000 0.72905 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.72905 1.00000
  Te3 Te 0.50000 0.50000 0.27095 1.00000
  Te4 Te 0.00000 0.27095 0.50000 1.00000
  Br1 Br 0.00000 0.72806 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.72806 1.00000
  Br3 Br 0.50000 0.00000 0.27194 1.00000
  Br4 Br 0.00000 0.27194 0.00000 1.00000
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