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CsCr2Te3

Alexandria ALEX

Alex-ID: agm005754661 · Space group: Cmcm (#63)

Basic Information

Formula
CsCr2Te3
Alex-ID
agm005754661
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
402.78
ų
Cell a
4.2158
Å
Cell b
8.8717
Å
Cell c
11.0866
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCr2Te3
Cs
2.00 · 16.7%
Cr
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
-0.3501
eV/atom
Corrected total energy
-63.2582
eV
Raw total energy
-63.2582
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
6.0377
Total magnetisation
14.0002
μB

Additional Information

Prototype ID

AB2C3_39_spg63

Decomposition

CsCr3Te5 Cr CsTe

Computed at

2023-08-17 12:03:21.383979

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: agm005754661).

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 agm005754661
data_agm005754661
_cell_length_a     4.21579
_cell_length_b     8.87175
_cell_length_c     11.08660
_cell_angle_alpha  89.99994
_cell_angle_beta   90.00023
_cell_angle_gamma  103.74472
_cell_volume       402.78075
_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
  Cs1 Cs 0.24794 0.49588 0.25000 1.00000
  Cs2 Cs 0.75206 0.50412 0.75000 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.53210 0.06420 0.25000 1.00000
  Cr4 Cr 0.46790 0.93580 0.75000 1.00000
  Te1 Te 0.60671 0.21342 0.04210 1.00000
  Te2 Te 0.06118 0.12235 0.75000 1.00000
  Te3 Te 0.60671 0.21342 0.45790 1.00000
  Te4 Te 0.93882 0.87765 0.25000 1.00000
  Te5 Te 0.39329 0.78658 0.95790 1.00000
  Te6 Te 0.39329 0.78658 0.54210 1.00000
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