Navigation

HEAS Data Platform · Materials Science Database

La3(CuAs)4

Alexandria ALEX

Alex-ID: agm009736472 · Space group: Immm (#71)

Basic Information

Formula
La3(CuAs)4
Alex-ID
agm009736472
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
226.86
ų
Cell a
13.5018
Å
Cell b
13.5018
Å
Cell c
13.5018
Å
α angle
162.41
°
β angle
162.24
°
γ angle
25.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(CuAs)4
La
3.00 · 27.3%
Cu
4.00 · 36.4%
As
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0884
eV/atom
Formation energy
-0.7981
eV/atom
Corrected total energy
-58.7995
eV
Raw total energy
-58.7995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3891
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

La4Cu5As8 Cu LaAs

Computed at

2024-04-17 22:04:10.464070

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: agm009736472).

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 agm009736472
data_agm009736472
_cell_length_a     13.50180
_cell_length_b     13.50180
_cell_length_c     13.50180
_cell_angle_alpha  162.40586
_cell_angle_beta   162.24107
_cell_angle_gamma  25.09985
_cell_volume       226.86340
_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 0.65162 0.65162 0.00000 1.00000
  La2 La 0.34838 0.34838 0.00000 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.74919 0.24919 0.50000 1.00000
  Cu2 Cu 0.89764 0.89764 0.00000 1.00000
  Cu3 Cu 0.10236 0.10236 0.00000 1.00000
  Cu4 Cu 0.25081 0.75081 0.50000 1.00000
  As1 As 0.19586 0.19586 0.00000 1.00000
  As2 As 0.55985 0.05985 0.50000 1.00000
  As3 As 0.44015 0.94015 0.50000 1.00000
  As4 As 0.80414 0.80414 0.00000 1.00000
Get direct link