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Cr3Te4

Alexandria ALEX

Alex-ID: agm009459282 · Space group: C2/m (#12)

Basic Information

Formula
Cr3Te4
Alex-ID
agm009459282
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
180.16
ų
Cell a
6.9947
Å
Cell b
6.9947
Å
Cell c
6.9457
Å
α angle
78.78
°
β angle
78.78
°
γ angle
32.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Te4
Cr
3.00 · 42.9%
Te
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0766
eV/atom
Formation energy
-0.1281
eV/atom
Corrected total energy
-42.3333
eV
Raw total energy
-42.3333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
3.5866
Total magnetisation
10.0119
μB

Additional Information

Prototype ID

A3B4_33_spg2

Decomposition

Cr2Te3 Cr

Computed at

2024-07-08 21:12:52.200220

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: agm009459282).

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 agm009459282
data_agm009459282
_cell_length_a     6.99470
_cell_length_b     6.99470
_cell_length_c     6.94568
_cell_angle_alpha  78.78280
_cell_angle_beta   78.78280
_cell_angle_gamma  32.77840
_cell_volume       180.15584
_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 0.00000 0.00000 1.00000
  Cr2 Cr 0.24588 0.24588 0.25542 1.00000
  Cr3 Cr 0.75412 0.75412 0.74458 1.00000
  Te1 Te 0.37099 0.37099 0.88873 1.00000
  Te2 Te 0.62901 0.62901 0.11127 1.00000
  Te3 Te 0.13547 0.13547 0.63746 1.00000
  Te4 Te 0.86453 0.86453 0.36254 1.00000
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