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LaCu3As2

Alexandria ALEX

Alex-ID: agm005768630 · Space group: C2/m (#12)

Basic Information

Formula
LaCu3As2
Alex-ID
agm005768630
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.40
ų
Cell a
4.1112
Å
Cell b
7.9653
Å
Cell c
8.1082
Å
α angle
68.83
°
β angle
75.31
°
γ angle
75.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu3As2
La
2.00 · 16.7%
Cu
6.00 · 50.0%
As
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1644
eV/atom
Formation energy
-0.4112
eV/atom
Corrected total energy
-58.3474
eV
Raw total energy
-58.3474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0128
eV
DOS at Fermi level
1.6798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1878_spg12

Decomposition

La4Cu5As8 Cu

Computed at

2023-08-17 18:54:33.078427

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: agm005768630).

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 agm005768630
data_agm005768630
_cell_length_a     4.11118
_cell_length_b     7.96529
_cell_length_c     8.10823
_cell_angle_alpha  68.83452
_cell_angle_beta   75.31417
_cell_angle_gamma  75.04452
_cell_volume       235.40064
_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 0.84812 0.22190 0.08185 1.00000
  La2 La 0.15188 0.77810 0.91815 1.00000
  Cu1 Cu 0.41010 0.41653 0.76327 1.00000
  Cu2 Cu 0.04044 0.26697 0.65214 1.00000
  Cu3 Cu 0.62056 0.28745 0.47144 1.00000
  Cu4 Cu 0.37944 0.71255 0.52856 1.00000
  Cu5 Cu 0.95956 0.73303 0.34786 1.00000
  Cu6 Cu 0.58990 0.58347 0.23673 1.00000
  As1 As 0.55481 0.10115 0.78924 1.00000
  As2 As 0.44519 0.89885 0.21076 1.00000
  As3 As 0.83345 0.60277 0.73033 1.00000
  As4 As 0.16655 0.39723 0.26967 1.00000
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