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CsLaTe2

Alexandria ALEX

Alex-ID: agm073662850 · Space group: R-3m (#166)

Basic Information

Formula
CsLaTe2
Alex-ID
agm073662850
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
529.26
ų
Cell a
4.7558
Å
Cell b
4.7558
Å
Cell c
27.1554
Å
α angle
84.97
°
β angle
95.03
°
γ angle
119.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLaTe2
Cs
3.00 · 25.0%
La
3.00 · 25.0%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0100
eV/atom
Formation energy
-1.4900
eV/atom
Corrected total energy
-54.0820
eV
Raw total energy
-54.0820
eV

Electronic Structure

Indirect band gap
1.6835
eV
Direct band gap
2.1010
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_825_spg166

Decomposition

CsLaTe2

Computed at

2025-01-19 11:14:04

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: agm073662850).

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 agm073662850
data_agm073662850
_cell_length_a     4.75581
_cell_length_b     4.75581
_cell_length_c     27.15540
_cell_angle_alpha  84.97176
_cell_angle_beta   95.02824
_cell_angle_gamma  119.98428
_cell_volume       529.25965
_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 0.33585 0.33585 0.00000 1.00000
  Cs2 Cs 0.55532 0.11244 0.66512 1.00000
  Cs3 Cs 0.11244 0.55532 0.33488 1.00000
  La1 La 0.83229 0.83229 0.50000 1.00000
  La2 La 0.05846 0.61312 0.16563 1.00000
  La3 La 0.61312 0.05846 0.83437 1.00000
  Te1 Te 0.47739 0.18742 0.43500 1.00000
  Te2 Te 0.70335 0.96802 0.10064 1.00000
  Te3 Te 0.25782 0.41363 0.76871 1.00000
  Te4 Te 0.41363 0.25782 0.23129 1.00000
  Te5 Te 0.18742 0.47739 0.56500 1.00000
  Te6 Te 0.96802 0.70335 0.89936 1.00000
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