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La3BiP2

Alexandria ALEX

Alex-ID: agm005805645 · Space group: Cmcm (#63)

Basic Information

Formula
La3BiP2
Alex-ID
agm005805645
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
374.65
ų
Cell a
4.8698
Å
Cell b
7.7268
Å
Cell c
10.4911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3BiP2
La
6.00 · 50.0%
Bi
2.00 · 16.7%
P
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2824
eV/atom
Formation energy
-1.1203
eV/atom
Corrected total energy
-72.4093
eV
Raw total energy
-72.4093
eV

Electronic Structure

Indirect band gap
0.1549
eV
Direct band gap
0.1549
eV
DOS at Fermi level
0.5839
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1005_spg63

Decomposition

LaBi LaP

Computed at

2023-08-24 07:17:18.292111

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: agm005805645).

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 agm005805645
data_agm005805645
_cell_length_a     4.86985
_cell_length_b     7.72678
_cell_length_c     10.49107
_cell_angle_alpha  89.99987
_cell_angle_beta   90.00000
_cell_angle_gamma  108.36855
_cell_volume       374.64710
_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 0.61879 0.23758 0.05765 1.00000
  La2 La 0.09210 0.18420 0.75000 1.00000
  La3 La 0.61879 0.23758 0.44235 1.00000
  La4 La 0.90790 0.81580 0.25000 1.00000
  La5 La 0.38121 0.76242 0.94235 1.00000
  La6 La 0.38121 0.76242 0.55765 1.00000
  Bi1 Bi 0.23249 0.46499 0.25000 1.00000
  Bi2 Bi 0.76751 0.53501 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  P3 P 0.49234 0.98468 0.25000 1.00000
  P4 P 0.50766 0.01532 0.75000 1.00000
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