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CaLa2Te3

Alexandria ALEX

Alex-ID: agm015802449 · Space group: C2/m (#12)

Basic Information

Formula
CaLa2Te3
Alex-ID
agm015802449
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.01
ų
Cell a
7.8741
Å
Cell b
7.8741
Å
Cell c
7.9361
Å
α angle
80.47
°
β angle
99.53
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaLa2Te3
Ca
2.00 · 16.7%
La
4.00 · 33.3%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0292
eV/atom
Formation energy
-1.5842
eV/atom
Corrected total energy
-61.5744
eV
Raw total energy
-61.5744
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0194
eV
DOS at Fermi level
7.5110
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_144_spg12

Decomposition

LaTe CaTe

Computed at

2025-04-13 13:38:01

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: agm015802449).

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 agm015802449
data_agm015802449
_cell_length_a     7.87411
_cell_length_b     7.87411
_cell_length_c     7.93611
_cell_angle_alpha  80.46660
_cell_angle_beta   99.53340
_cell_angle_gamma  59.98666
_cell_volume       402.00796
_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
  Ca1 Ca 0.66760 0.66760 0.50000 1.00000
  Ca2 Ca 0.33240 0.33240 0.50000 1.00000
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.00000 0.00000 0.50000 1.00000
  La3 La 0.83535 0.83535 0.00000 1.00000
  La4 La 0.16465 0.16465 0.00000 1.00000
  Te1 Te 0.74037 0.25963 0.74161 1.00000
  Te2 Te 0.25963 0.74037 0.25839 1.00000
  Te3 Te 0.08139 0.57905 0.74341 1.00000
  Te4 Te 0.42095 0.91861 0.74341 1.00000
  Te5 Te 0.57905 0.08139 0.25659 1.00000
  Te6 Te 0.91861 0.42095 0.25659 1.00000
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