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Cr5Te6

Alexandria ALEX

Alex-ID: agm005261073 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cr5Te6
Alex-ID
agm005261073
Elements
2
Sites
22
Space group
P-1 (#2)
Crystal system
triclinic
Volume
534.99
ų
Cell a
7.4792
Å
Cell b
8.1210
Å
Cell c
9.3911
Å
α angle
89.72
°
β angle
101.83
°
γ angle
106.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Te6
Cr
10.00 · 45.5%
Te
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0511
eV/atom
Formation energy
-0.1443
eV/atom
Corrected total energy
-137.1086
eV
Raw total energy
-137.1086
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
10.0883
Total magnetisation
35.8334
μB

Additional Information

Prototype ID

A5B6_65_spg2

Decomposition

Cr2Te3 Cr

Computed at

2023-05-08 21:19:04.717461

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: agm005261073).

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 agm005261073
data_agm005261073
_cell_length_a     7.47916
_cell_length_b     8.12101
_cell_length_c     9.39106
_cell_angle_alpha  89.72479
_cell_angle_beta   101.83041
_cell_angle_gamma  106.30213
_cell_volume       534.99111
_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 0.65753 0.42580 0.17473 1.00000
  Cr2 Cr 0.98107 0.75195 0.49931 1.00000
  Cr3 Cr 0.32164 0.09718 0.82257 1.00000
  Cr4 Cr 0.67836 0.90282 0.17743 1.00000
  Cr5 Cr 0.01893 0.24805 0.50069 1.00000
  Cr6 Cr 0.34247 0.57420 0.82527 1.00000
  Cr7 Cr 0.00000 0.50000 0.00000 1.00000
  Cr8 Cr 0.33687 0.83144 0.33852 1.00000
  Cr9 Cr 0.66313 0.16856 0.66148 1.00000
  Cr10 Cr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.72158 0.67793 0.97274 1.00000
  Te2 Te 0.06275 0.01331 0.30708 1.00000
  Te3 Te 0.39588 0.35178 0.63247 1.00000
  Te4 Te 0.60412 0.64822 0.36753 1.00000
  Te5 Te 0.93725 0.98669 0.69292 1.00000
  Te6 Te 0.27842 0.32207 0.02726 1.00000
  Te7 Te 0.71574 0.18004 0.97472 1.00000
  Te8 Te 0.04615 0.51539 0.30904 1.00000
  Te9 Te 0.37562 0.84902 0.64143 1.00000
  Te10 Te 0.62438 0.15098 0.35857 1.00000
  Te11 Te 0.95385 0.48461 0.69096 1.00000
  Te12 Te 0.28426 0.81996 0.02528 1.00000
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