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Cr5Te8

Alexandria ALEX

Alex-ID: agm003213360 · Space group: C2/m (#12)

Basic Information

Formula
Cr5Te8
Alex-ID
agm003213360
Elements
2
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
329.82
ų
Cell a
7.2720
Å
Cell b
7.2720
Å
Cell c
9.1126
Å
α angle
56.29
°
β angle
56.29
°
γ angle
65.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr5Te8
Cr
5.00 · 38.5%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2183
eV/atom
Corrected total energy
-76.0877
eV
Raw total energy
-76.0877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
5.6825
Total magnetisation
14.3779
μB

Additional Information

Prototype ID

A5B8_24_spg12

Decomposition

Cr5Te8

Computed at

2021-12-04 18:58:02.548082

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: agm003213360).

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 agm003213360
data_agm003213360
_cell_length_a     7.27196
_cell_length_b     7.27196
_cell_length_c     9.11261
_cell_angle_alpha  56.28786
_cell_angle_beta   56.28786
_cell_angle_gamma  65.81112
_cell_volume       329.82240
_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 0.73188 0.26812 0.50000 1.00000
  Cr2 Cr 0.26812 0.73188 0.50000 1.00000
  Cr3 Cr 0.73438 0.73438 0.01162 1.00000
  Cr4 Cr 0.26562 0.26562 0.98838 1.00000
  Cr5 Cr 0.00000 0.00000 0.00000 1.00000
  Te1 Te 0.45098 0.45098 0.33402 1.00000
  Te2 Te 0.54902 0.54902 0.66598 1.00000
  Te3 Te 0.54220 0.03610 0.16974 1.00000
  Te4 Te 0.45780 0.96390 0.83026 1.00000
  Te5 Te 0.96390 0.45780 0.83026 1.00000
  Te6 Te 0.03610 0.54220 0.16974 1.00000
  Te7 Te 0.97136 0.97136 0.32814 1.00000
  Te8 Te 0.02864 0.02864 0.67186 1.00000
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