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La2AsP

Alexandria ALEX

Alex-ID: agm077328882 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
La2AsP
Alex-ID
agm077328882
Elements
3
Sites
24
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
687.96
ų
Cell a
9.6792
Å
Cell b
9.6792
Å
Cell c
12.2389
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2AsP
La
12.00 · 50.0%
As
6.00 · 25.0%
P
6.00 · 25.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-1.5701
eV/atom
Corrected total energy
-157.1674
eV
Raw total energy
-157.1674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
5.9080
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_12571_spg63

Decomposition

LaAs LaP

Computed at

2025-02-06 10:01:51

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: agm077328882).

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 agm077328882
data_agm077328882
_cell_length_a     9.67920
_cell_length_b     9.67920
_cell_length_c     12.23893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.13121
_cell_volume       687.95929
_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 0.83146 0.16854 0.25000 1.00000
  La2 La 0.33096 0.66904 0.50288 1.00000
  La3 La 0.49822 0.50178 0.75000 1.00000
  La4 La 0.16854 0.83146 0.75000 1.00000
  La5 La 0.66904 0.33096 0.00288 1.00000
  La6 La 0.50178 0.49822 0.25000 1.00000
  La7 La 0.00000 0.00000 0.00000 1.00000
  La8 La 0.66904 0.33096 0.49712 1.00000
  La9 La 0.16683 0.83317 0.25000 1.00000
  La10 La 0.00000 0.00000 0.50000 1.00000
  La11 La 0.33096 0.66904 0.99712 1.00000
  La12 La 0.83317 0.16683 0.75000 1.00000
  As1 As 0.66652 0.33348 0.75000 1.00000
  As2 As 0.50000 0.50000 0.00000 1.00000
  As3 As 0.99963 0.00037 0.25000 1.00000
  As4 As 0.33348 0.66652 0.25000 1.00000
  As5 As 0.50000 0.50000 0.50000 1.00000
  As6 As 0.00037 0.99963 0.75000 1.00000
  P1 P 0.16659 0.83341 0.49964 1.00000
  P2 P 0.16659 0.83341 0.00036 1.00000
  P3 P 0.66688 0.33312 0.25000 1.00000
  P4 P 0.83341 0.16659 0.99964 1.00000
  P5 P 0.83341 0.16659 0.50036 1.00000
  P6 P 0.33312 0.66688 0.75000 1.00000
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