Navigation

HEAS Data Platform · Materials Science Database

SrLaAs4

Alexandria ALEX

Alex-ID: agm005443160 · Space group: F-43m (#216)

Basic Information

Formula
SrLaAs4
Alex-ID
agm005443160
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
142.58
ų
Cell a
5.8639
Å
Cell b
5.8639
Å
Cell c
5.8639
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrLaAs4
Sr
1.00 · 16.7%
La
1.00 · 16.7%
As
4.00 · 66.7%

Energy & Stability

Energy above hull
0.4145
eV/atom
Formation energy
-0.5153
eV/atom
Corrected total energy
-28.3070
eV
Raw total energy
-28.3070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

SrAs3 LaAs

Computed at

2023-03-18 05:38:47.959903

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: agm005443160).

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 agm005443160
data_agm005443160
_cell_length_a     5.86390
_cell_length_b     5.86390
_cell_length_c     5.86390
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       142.57527
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  La1 La 0.75000 0.75000 0.75000 1.00000
  As1 As 0.87628 0.37457 0.37457 1.00000
  As2 As 0.37457 0.37457 0.87628 1.00000
  As3 As 0.37457 0.87628 0.37457 1.00000
  As4 As 0.37457 0.37457 0.37457 1.00000
Get direct link