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Cr3Te8

Alexandria ALEX

Alex-ID: agm002145242 · Space group: R-3 (#148)

Basic Information

Formula
Cr3Te8
Alex-ID
agm002145242
Elements
2
Sites
11
Space group
R-3 (#148)
Crystal system
trigonal
Volume
296.55
ų
Cell a
6.6688
Å
Cell b
6.6688
Å
Cell c
6.6688
Å
α angle
89.52
°
β angle
89.52
°
γ angle
89.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr3Te8
Cr
3.00 · 27.3%
Te
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-0.1315
eV/atom
Corrected total energy
-55.4500
eV
Raw total energy
-55.4500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0249
eV
DOS at Fermi level
4.5199
Total magnetisation
8.5699
μB

Additional Information

Prototype ID

A3B8_12_spg148

Decomposition

CrTe2 Te

Computed at

2023-03-25 02:07:44.062510

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: agm002145242).

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 agm002145242
data_agm002145242
_cell_length_a     6.66878
_cell_length_b     6.66877
_cell_length_c     6.66877
_cell_angle_alpha  89.52228
_cell_angle_beta   89.52292
_cell_angle_gamma  89.52263
_cell_volume       296.54705
_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 0.50000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.50000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.50000 1.00000
  Te1 Te 0.36956 0.36956 0.36956 1.00000
  Te2 Te 0.63044 0.63044 0.63044 1.00000
  Te3 Te 0.12493 0.61826 0.87340 1.00000
  Te4 Te 0.87340 0.12493 0.61826 1.00000
  Te5 Te 0.61826 0.87340 0.12493 1.00000
  Te6 Te 0.87507 0.38174 0.12660 1.00000
  Te7 Te 0.12660 0.87507 0.38174 1.00000
  Te8 Te 0.38174 0.12660 0.87507 1.00000
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