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Ca(LaTe2)4

Alexandria ALEX

Alex-ID: agm097998793 · Space group: P1 (#1)

Basic Information

Formula
Ca(LaTe2)4
Alex-ID
agm097998793
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
488.02
ų
Cell a
4.6717
Å
Cell b
9.6602
Å
Cell c
11.3149
Å
α angle
106.17
°
β angle
85.49
°
γ angle
87.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca(LaTe2)4
Ca
1.00 · 7.7%
La
4.00 · 30.8%
Te
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1655
eV/atom
Formation energy
-1.3634
eV/atom
Corrected total energy
-64.5692
eV
Raw total energy
-64.5692
eV

Electronic Structure

Indirect band gap
0.7246
eV
Direct band gap
0.8001
eV
DOS at Fermi level
-0.1303
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1594_spg1

Decomposition

La10Te19 La2Te3 CaTe

Computed at

2025-06-07 08:54:09

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: agm097998793).

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 agm097998793
data_agm097998793
_cell_length_a     4.67167
_cell_length_b     9.66018
_cell_length_c     11.31490
_cell_angle_alpha  106.17033
_cell_angle_beta   85.48774
_cell_angle_gamma  87.94113
_cell_volume       488.01723
_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 0.74900 0.83266 0.84671 1.00000
  La1 La 0.22112 0.12763 0.13434 1.00000
  La2 La 0.17538 0.98772 0.46777 1.00000
  La3 La 0.76804 0.54322 0.08091 1.00000
  La4 La 0.71770 0.52764 0.49245 1.00000
  Te1 Te 0.67145 0.16349 0.35274 1.00000
  Te2 Te 0.75410 0.17468 0.95939 1.00000
  Te3 Te 0.71703 0.77764 0.34942 1.00000
  Te4 Te 0.77688 0.49680 0.78343 1.00000
  Te5 Te 0.23927 0.46245 0.25360 1.00000
  Te6 Te 0.20061 0.34131 0.59453 1.00000
  Te7 Te 0.26397 0.77678 0.03926 1.00000
  Te8 Te 0.24546 0.78797 0.64545 1.00000
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