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La4AsP2Se

Alexandria ALEX

Alex-ID: agm017337662 · Space group: I-4m2 (#119)

Alexandria Database API

Basic Information

Formula
La4AsP2Se
Alex-ID
agm017337662
Elements
4
Sites
8
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
226.38
ų
Cell a
7.4647
Å
Cell b
7.4647
Å
Cell c
7.4647
Å
α angle
131.82
°
β angle
131.82
°
γ angle
70.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La4AsP2Se
La
4.00 · 50.0%
As
1.00 · 12.5%
P
2.00 · 25.0%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0082
eV/atom
Formation energy
-1.7321
eV/atom
Corrected total energy
-52.5263
eV
Raw total energy
-52.5263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.8215
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_39_spg82

Decomposition

La6AsP3Se2 La6As5Se La4P3Se

Computed at

2025-02-28 15:22:06

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: agm017337662).

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 agm017337662
data_agm017337662
_cell_length_a     7.46473
_cell_length_b     7.46473
_cell_length_c     7.46473
_cell_angle_alpha  131.81604
_cell_angle_beta   131.81604
_cell_angle_gamma  70.51973
_cell_volume       226.37704
_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 0.75373 0.75373 0.00000 1.00000
  La2 La 0.24627 0.24627 0.00000 1.00000
  La3 La 0.50678 0.00678 0.50000 1.00000
  La4 La 0.99322 0.49322 0.50000 1.00000
  As1 As 0.50000 0.50000 0.00000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.25000 0.75000 0.50000 1.00000
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