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Cr3Te4

Alexandria ALEX

Alex-ID: agm002145241 · Space group: C2/m (#12)

Basic Information

Formula
Cr3Te4
Alex-ID
agm002145241
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
173.14
ų
Cell a
4.0042
Å
Cell b
7.3158
Å
Cell c
6.9752
Å
α angle
117.08
°
β angle
90.09
°
γ angle
105.84
°

Composition

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

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-0.1927
eV/atom
Corrected total energy
-42.7860
eV
Raw total energy
-42.7860
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0399
eV
DOS at Fermi level
2.8837
Total magnetisation
10.0009
μB

Additional Information

Prototype ID

A3B4_0_spg12

Decomposition

Cr2Te3 Cr

Computed at

2018-05-28 13:48:08

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: agm002145241).

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 agm002145241
data_agm002145241
_cell_length_a     4.00419
_cell_length_b     7.31584
_cell_length_c     6.97524
_cell_angle_alpha  117.07697
_cell_angle_beta   90.08664
_cell_angle_gamma  105.83573
_cell_volume       173.13670
_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 0.74070 0.48166 0.72090 1.00000
  Cr2 Cr 0.25930 0.51834 0.27910 1.00000
  Cr3 Cr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.88014 0.75941 0.54726 1.00000
  Te2 Te 0.11986 0.24059 0.45274 1.00000
  Te3 Te 0.63312 0.26666 0.97339 1.00000
  Te4 Te 0.36688 0.73334 0.02661 1.00000
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