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La3Te2P

Alexandria ALEX

Alex-ID: agm005691033 · Space group: C2/m (#12)

Basic Information

Formula
La3Te2P
Alex-ID
agm005691033
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
381.90
ų
Cell a
7.7051
Å
Cell b
7.8709
Å
Cell c
7.6953
Å
α angle
80.60
°
β angle
59.96
°
γ angle
70.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Te2P
La
6.00 · 50.0%
Te
4.00 · 33.3%
P
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.6424
eV/atom
Corrected total energy
-72.6599
eV
Raw total energy
-72.6599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
6.4016
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5_spg15

Decomposition

La3Te2P

Computed at

2023-08-24 09:12:44.989696

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: agm005691033).

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 agm005691033
data_agm005691033
_cell_length_a     7.70513
_cell_length_b     7.87089
_cell_length_c     7.69526
_cell_angle_alpha  80.60314
_cell_angle_beta   59.95755
_cell_angle_gamma  70.96621
_cell_volume       381.90396
_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 0.57072 0.22409 0.35386 1.00000
  La2 La 0.71889 0.78033 0.00000 1.00000
  La3 La 0.42928 0.77591 0.64614 1.00000
  La4 La 0.07542 0.77591 0.35386 1.00000
  La5 La 0.92458 0.22409 0.64614 1.00000
  La6 La 0.28111 0.21967 1.00000 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  Te2 Te 0.50000 0.50000 0.00000 1.00000
  Te3 Te 0.84037 0.50000 0.31926 1.00000
  Te4 Te 0.15963 0.50000 0.68074 1.00000
  P1 P 0.33209 1.00000 0.33583 1.00000
  P2 P 0.66791 0.00000 0.66417 1.00000
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