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La3P

Alexandria ALEX

Alex-ID: agm005493849 · Space group: I4/mmm (#139)

Basic Information

Formula
La3P
Alex-ID
agm005493849
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
218.65
ų
Cell a
10.3898
Å
Cell b
10.3898
Å
Cell c
10.3898
Å
α angle
153.78
°
β angle
153.78
°
γ angle
37.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3P
La
6.00 · 75.0%
P
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3448
eV/atom
Formation energy
-0.4550
eV/atom
Corrected total energy
-44.0241
eV
Raw total energy
-44.0241
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
8.4105
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

La6P5 La

Computed at

2023-03-20 10:16:25.644201

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: agm005493849).

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 agm005493849
data_agm005493849
_cell_length_a     10.38980
_cell_length_b     10.38980
_cell_length_c     10.38980
_cell_angle_alpha  153.77750
_cell_angle_beta   153.77750
_cell_angle_gamma  37.42308
_cell_volume       218.64862
_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 0.00000 0.50000 0.50000 1.00000
  La2 La 0.50000 0.00000 0.50000 1.00000
  La3 La 0.75000 0.25000 0.50000 1.00000
  La4 La 0.25000 0.75000 0.50000 1.00000
  La5 La 0.87452 0.87452 0.00000 1.00000
  La6 La 0.12548 0.12548 0.00000 1.00000
  P1 P 0.62010 0.62010 0.00000 1.00000
  P2 P 0.37990 0.37990 0.00000 1.00000
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