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La6Sb5P

Alexandria ALEX

Alex-ID: agm003678046 · Space group: C2/m (#12)

Basic Information

Formula
La6Sb5P
Alex-ID
agm003678046
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
405.19
ų
Cell a
7.9135
Å
Cell b
7.9247
Å
Cell c
7.9177
Å
α angle
59.97
°
β angle
80.38
°
γ angle
70.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La6Sb5P
La
6.00 · 50.0%
Sb
5.00 · 41.7%
P
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.3057
eV/atom
Corrected total energy
-71.2551
eV
Raw total energy
-71.2551
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0866
eV
DOS at Fermi level
1.1472
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

LaSb LaP

Computed at

2022-04-10 01:29:31.358329

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: agm003678046).

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 agm003678046
data_agm003678046
_cell_length_a     7.91350
_cell_length_b     7.92472
_cell_length_c     7.91771
_cell_angle_alpha  59.97070
_cell_angle_beta   80.37536
_cell_angle_gamma  70.48281
_cell_volume       405.18635
_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 0.75844 0.08041 0.31996 1.00000
  La2 La 0.24156 0.59963 0.31996 1.00000
  La3 La 0.24406 0.23815 1.00000 1.00000
  La4 La 0.75594 0.76185 0.00000 1.00000
  La5 La 0.75844 0.40037 0.68004 1.00000
  La6 La 0.24156 0.91959 0.68004 1.00000
  Sb1 Sb 0.50000 0.17111 0.65778 1.00000
  Sb2 Sb 1.00000 0.33406 0.33187 1.00000
  Sb3 Sb 0.50000 0.50000 0.00000 1.00000
  Sb4 Sb 0.00000 0.66594 0.66813 1.00000
  Sb5 Sb 0.50000 0.82889 0.34222 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
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