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CsCaAlTe3

Alexandria ALEX

Alex-ID: agm050620686 · Space group: Cmcm (#63)

Basic Information

Formula
CsCaAlTe3
Alex-ID
agm050620686
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
478.01
ų
Cell a
9.0014
Å
Cell b
9.0014
Å
Cell c
12.3046
Å
α angle
90.00
°
β angle
90.00
°
γ angle
151.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaAlTe3
Cs
2.00 · 16.7%
Ca
2.00 · 16.7%
Al
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0271
eV/atom
Formation energy
-1.0900
eV/atom
Corrected total energy
-45.1375
eV
Raw total energy
-45.1375
eV

Electronic Structure

Indirect band gap
1.2535
eV
Direct band gap
1.2535
eV
DOS at Fermi level
-0.0019
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_422_spg63

Decomposition

CsAlTe2 CaTe

Computed at

2025-02-06 20:45:08

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: agm050620686).

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 agm050620686
data_agm050620686
_cell_length_a     9.00142
_cell_length_b     9.00142
_cell_length_c     12.30462
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  151.35004
_cell_volume       478.01315
_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 0.74542 0.25458 0.25000 1.00000
  Cs2 Cs 0.25458 0.74542 0.75000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.00000 0.00000 0.50000 1.00000
  Al1 Al 0.45880 0.54120 0.25000 1.00000
  Al2 Al 0.54120 0.45880 0.75000 1.00000
  Te1 Te 0.37985 0.62015 0.07095 1.00000
  Te2 Te 0.94514 0.05486 0.75000 1.00000
  Te3 Te 0.37985 0.62015 0.42905 1.00000
  Te4 Te 0.05486 0.94514 0.25000 1.00000
  Te5 Te 0.62015 0.37985 0.92905 1.00000
  Te6 Te 0.62015 0.37985 0.57095 1.00000
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