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La3TeP2

Alexandria ALEX

Alex-ID: agm017182158 · Space group: C2/m (#12)

Basic Information

Formula
La3TeP2
Alex-ID
agm017182158
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
355.59
ų
Cell a
7.5605
Å
Cell b
7.5605
Å
Cell c
7.6079
Å
α angle
80.44
°
β angle
99.56
°
γ angle
60.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3TeP2
La
6.00 · 50.0%
Te
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.6322
eV/atom
Corrected total energy
-77.0743
eV
Raw total energy
-77.0743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0323
eV
DOS at Fermi level
2.9941
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2113_spg1

Decomposition

La3TeP2

Computed at

2025-04-15 07:55:59

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: agm017182158).

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 agm017182158
data_agm017182158
_cell_length_a     7.56047
_cell_length_b     7.56047
_cell_length_c     7.60794
_cell_angle_alpha  80.44424
_cell_angle_beta   99.55576
_cell_angle_gamma  60.07920
_cell_volume       355.58504
_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 0.09027 0.59303 0.77030 1.00000
  La2 La 0.22596 0.77404 0.23322 1.00000
  La3 La 0.90973 0.40697 0.22970 1.00000
  La4 La 0.59303 0.09027 0.22970 1.00000
  La5 La 0.40697 0.90973 0.77030 1.00000
  La6 La 0.77404 0.22596 0.76678 1.00000
  Te1 Te 0.33335 0.33335 0.50000 1.00000
  Te2 Te 0.66665 0.66665 0.50000 1.00000
  P1 P 0.00000 0.00000 0.50000 1.00000
  P2 P 0.50000 0.50000 0.00000 1.00000
  P3 P 0.83022 0.83022 0.00000 1.00000
  P4 P 0.16978 0.16978 0.00000 1.00000
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