Navigation

HEAS Data Platform · Materials Science Database

La2As

Alexandria ALEX

Alex-ID: agm005481797 · Space group: Immm (#71)

Basic Information

Formula
La2As
Alex-ID
agm005481797
Elements
2
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
184.79
ų
Cell a
7.8807
Å
Cell b
7.8807
Å
Cell c
7.8807
Å
α angle
149.30
°
β angle
131.82
°
γ angle
58.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2As
La
4.00 · 66.7%
As
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.9365
eV/atom
Corrected total energy
-34.6277
eV
Raw total energy
-34.6277
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0240
eV
DOS at Fermi level
6.3147
Total magnetisation
-0.0021
μB

Additional Information

Prototype ID

AB2_70_spg71

Decomposition

LaAs La

Computed at

2023-03-18 06:12:34.661361

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: agm005481797).

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 agm005481797
data_agm005481797
_cell_length_a     7.88068
_cell_length_b     7.88068
_cell_length_c     7.88068
_cell_angle_alpha  149.30485
_cell_angle_beta   131.81672
_cell_angle_gamma  58.22092
_cell_volume       184.79308
_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 0.73014 0.00000 0.73014 1.00000
  La2 La 0.19963 0.69963 0.50000 1.00000
  La3 La 0.26986 0.00000 0.26986 1.00000
  La4 La 0.80037 0.30037 0.50000 1.00000
  As1 As 0.35960 0.35960 0.00000 1.00000
  As2 As 0.64040 0.64040 0.00000 1.00000
Get direct link