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La3TeAs2

Alexandria ALEX

Alex-ID: agm035976161 · Space group: C2/m (#12)

Basic Information

Formula
La3TeAs2
Alex-ID
agm035976161
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.22
ų
Cell a
9.9447
Å
Cell b
9.9447
Å
Cell c
8.9320
Å
α angle
76.71
°
β angle
103.29
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TeAs2
La
6.00 · 50.0%
Te
2.00 · 16.7%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0095
eV/atom
Formation energy
-1.6293
eV/atom
Corrected total energy
-73.9977
eV
Raw total energy
-73.9977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
3.5260
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_937_spg74

Decomposition

La3TeAs2

Computed at

2024-12-08 02:38:18

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: agm035976161).

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 agm035976161
data_agm035976161
_cell_length_a     9.94469
_cell_length_b     9.94469
_cell_length_c     8.93204
_cell_angle_alpha  76.70757
_cell_angle_beta   103.29243
_cell_angle_gamma  154.30386
_cell_volume       372.21623
_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
  La1 La 0.66548 0.33452 0.56787 1.00000
  La2 La 0.34013 0.65987 0.90189 1.00000
  La3 La 0.33452 0.66548 0.43213 1.00000
  La4 La 0.00467 0.99533 0.25518 1.00000
  La5 La 0.99533 0.00467 0.74482 1.00000
  La6 La 0.65987 0.34013 0.09811 1.00000
  Te1 Te 0.16738 0.83262 0.83559 1.00000
  Te2 Te 0.83262 0.16738 0.16441 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.16815 0.83185 0.33475 1.00000
  As3 As 0.83185 0.16815 0.66525 1.00000
  As4 As 0.50000 0.50000 0.50000 1.00000
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