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La8P7Br

Alexandria ALEX

Alex-ID: agm047377960 · Space group: Fm-3m (#225)

Basic Information

Formula
La8P7Br
Alex-ID
agm047377960
Elements
3
Sites
16
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
442.88
ų
Cell a
8.5559
Å
Cell b
8.5559
Å
Cell c
8.5559
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8P7Br
La
8.00 · 50.0%
P
7.00 · 43.8%
Br
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.6167
eV/atom
Corrected total energy
-104.8279
eV
Raw total energy
-104.8279
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5514
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C8_4_spg225

Decomposition

La6P5Br LaP

Computed at

2024-12-11 21:55:51

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: agm047377960).

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 agm047377960
data_agm047377960
_cell_length_a     8.55591
_cell_length_b     8.55591
_cell_length_c     8.55591
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       442.87791
_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 0.25837 0.74163 0.25837 1.00000
  La2 La 0.25837 0.25837 0.74163 1.00000
  La3 La 0.75000 0.75000 0.75000 1.00000
  La4 La 0.25837 0.74163 0.74163 1.00000
  La5 La 0.74163 0.25837 0.25837 1.00000
  La6 La 0.25000 0.25000 0.25000 1.00000
  La7 La 0.74163 0.74163 0.25837 1.00000
  La8 La 0.74163 0.25837 0.74163 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.00000 1.00000
  P3 P 0.50000 0.50000 0.00000 1.00000
  P4 P 0.50000 0.00000 0.50000 1.00000
  P5 P 0.00000 0.00000 0.50000 1.00000
  P6 P 0.00000 0.50000 0.00000 1.00000
  P7 P 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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