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La6TeP3Cl2

Alexandria ALEX

Alex-ID: agm044995357 · Space group: C2/m (#12)

Basic Information

Formula
La6TeP3Cl2
Alex-ID
agm044995357
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
344.58
ų
Cell a
7.3673
Å
Cell b
7.3673
Å
Cell c
7.7359
Å
α angle
80.83
°
β angle
99.17
°
γ angle
59.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6TeP3Cl2
La
6.00 · 50.0%
Te
1.00 · 8.3%
P
3.00 · 25.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.8045
eV/atom
Corrected total energy
-73.0977
eV
Raw total energy
-73.0977
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6650
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_242_spg12

Decomposition

La6TeP3Cl2

Computed at

2025-03-07 05:57:05

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: agm044995357).

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 agm044995357
data_agm044995357
_cell_length_a     7.36732
_cell_length_b     7.36732
_cell_length_c     7.73591
_cell_angle_alpha  80.83005
_cell_angle_beta   99.16995
_cell_angle_gamma  59.97908
_cell_volume       344.58143
_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 0.43071 0.90433 0.28738 1.00000
  La2 La 0.24074 0.75926 0.71488 1.00000
  La3 La 0.56929 0.09567 0.71262 1.00000
  La4 La 0.09567 0.56929 0.28738 1.00000
  La5 La 0.75926 0.24074 0.28512 1.00000
  La6 La 0.90433 0.43071 0.71262 1.00000
  Te1 Te 0.00000 0.00000 0.00000 1.00000
  P1 P 0.16425 0.16425 0.50000 1.00000
  P2 P 0.83575 0.83575 0.50000 1.00000
  P3 P 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.33246 0.33246 0.00000 1.00000
  Cl2 Cl 0.66754 0.66754 0.00000 1.00000
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