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La6Te2P3Br

Alexandria ALEX

Alex-ID: agm035779461 · Space group: C2/m (#12)

Basic Information

Formula
La6Te2P3Br
Alex-ID
agm035779461
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
361.75
ų
Cell a
9.9626
Å
Cell b
9.9626
Å
Cell c
8.9697
Å
α angle
73.84
°
β angle
106.16
°
γ angle
154.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Te2P3Br
La
6.00 · 50.0%
Te
2.00 · 16.7%
P
3.00 · 25.0%
Br
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.6526
eV/atom
Corrected total energy
-73.5816
eV
Raw total energy
-73.5816
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0342
eV
DOS at Fermi level
6.6258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

La4TeP2Br La8Te3P4Br

Computed at

2025-01-29 05:34:31

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: agm035779461).

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 agm035779461
data_agm035779461
_cell_length_a     9.96259
_cell_length_b     9.96259
_cell_length_c     8.96970
_cell_angle_alpha  73.83693
_cell_angle_beta   106.16307
_cell_angle_gamma  154.91641
_cell_volume       361.74908
_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 0.32426 0.67574 0.43717 1.00000
  La2 La 0.65959 0.34041 0.10200 1.00000
  La3 La 0.67574 0.32426 0.56283 1.00000
  La4 La 0.99076 0.00924 0.77468 1.00000
  La5 La 0.00924 0.99076 0.22532 1.00000
  La6 La 0.34041 0.65959 0.89800 1.00000
  Te1 Te 0.83584 0.16416 0.17164 1.00000
  Te2 Te 0.16416 0.83584 0.82836 1.00000
  P1 P 0.50000 0.50000 0.00000 1.00000
  P2 P 0.83317 0.16683 0.66609 1.00000
  P3 P 0.16683 0.83317 0.33391 1.00000
  Br1 Br 0.50000 0.50000 0.50000 1.00000
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