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La6Te2As3P

Alexandria ALEX

Alex-ID: agm032800804 · Space group: C2/m (#12)

Basic Information

Formula
La6Te2As3P
Alex-ID
agm032800804
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
368.86
ų
Cell a
9.9033
Å
Cell b
9.9033
Å
Cell c
8.9115
Å
α angle
76.92
°
β angle
103.08
°
γ angle
154.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Te2As3P
La
6.00 · 50.0%
Te
2.00 · 16.7%
As
3.00 · 25.0%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0172
eV/atom
Formation energy
-1.6229
eV/atom
Corrected total energy
-74.6811
eV
Raw total energy
-74.6811
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0121
eV
DOS at Fermi level
3.6606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La3TeP2 La3TeAs2

Computed at

2025-02-06 09:51:44

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: agm032800804).

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 agm032800804
data_agm032800804
_cell_length_a     9.90329
_cell_length_b     9.90329
_cell_length_c     8.91150
_cell_angle_alpha  76.92286
_cell_angle_beta   103.07714
_cell_angle_gamma  154.28532
_cell_volume       368.86428
_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 0.33676 0.66324 0.43241 1.00000
  La2 La 0.65940 0.34060 0.09902 1.00000
  La3 La 0.66324 0.33676 0.56759 1.00000
  La4 La 0.99548 0.00452 0.73895 1.00000
  La5 La 0.00452 0.99548 0.26105 1.00000
  La6 La 0.34060 0.65940 0.90098 1.00000
  Te1 Te 0.83255 0.16745 0.16355 1.00000
  Te2 Te 0.16745 0.83255 0.83645 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  As2 As 0.83160 0.16840 0.66403 1.00000
  As3 As 0.16840 0.83160 0.33597 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
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