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La2AsP

Alexandria ALEX

Alex-ID: agm074287593 · Space group: C2 (#5)

Basic Information

Formula
La2AsP
Alex-ID
agm074287593
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
344.04
ų
Cell a
7.4980
Å
Cell b
7.4980
Å
Cell c
7.4963
Å
α angle
80.39
°
β angle
99.61
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AsP
La
6.00 · 50.0%
As
3.00 · 25.0%
P
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.5725
eV/atom
Corrected total energy
-78.6129
eV
Raw total energy
-78.6129
eV

Electronic Structure

Indirect band gap
0.0235
eV
Direct band gap
0.3621
eV
DOS at Fermi level
0.6336
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_281_spg166

Decomposition

LaAs LaP

Computed at

2025-02-03 00:43:38

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: agm074287593).

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 agm074287593
data_agm074287593
_cell_length_a     7.49799
_cell_length_b     7.49799
_cell_length_c     7.49626
_cell_angle_alpha  80.39304
_cell_angle_beta   99.60696
_cell_angle_gamma  59.99906
_cell_volume       344.04205
_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 0.58784 0.08253 0.75200 1.00000
  La2 La 0.92109 0.41598 0.75188 1.00000
  La3 La 0.08253 0.58784 0.24800 1.00000
  La4 La 0.76087 0.25448 0.24786 1.00000
  La5 La 0.25448 0.76087 0.75214 1.00000
  La6 La 0.41598 0.92109 0.24812 1.00000
  As1 As 0.83706 0.83706 0.50000 1.00000
  As2 As 0.50296 0.50296 0.50000 1.00000
  As3 As 0.33799 0.33799 0.00000 1.00000
  P1 P 0.17109 0.17109 0.50000 1.00000
  P2 P 0.67034 0.67034 0.00000 1.00000
  P3 P 0.00330 0.00330 0.00000 1.00000
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