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La3Cu4(As2O)2

Alexandria ALEX

Alex-ID: agm005233271 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La3Cu4(As2O)2
Alex-ID
agm005233271
Elements
4
Sites
13
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
238.50
ų
Cell a
14.3225
Å
Cell b
14.3225
Å
Cell c
14.3225
Å
α angle
163.44
°
β angle
163.44
°
γ angle
23.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Cu4(As2O)2
La
3.00 · 23.1%
Cu
4.00 · 30.8%
As
4.00 · 30.8%
O
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.4693
eV/atom
Corrected total energy
-79.0380
eV
Raw total energy
-77.6334
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4D4_3_spg139

Decomposition

La3Cu4(As2O)2

Computed at

2024-02-23 09:19:27

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: agm005233271).

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 agm005233271
data_agm005233271
_cell_length_a     14.32250
_cell_length_b     14.32250
_cell_length_c     14.32250
_cell_angle_alpha  163.44442
_cell_angle_beta   163.44442
_cell_angle_gamma  23.49606
_cell_volume       238.49689
_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 0.29299 0.29299 0.00000 1.00000
  La2 La 0.70701 0.70701 0.00000 1.00000
  La3 La 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.09752 0.59752 0.50000 1.00000
  Cu2 Cu 0.90248 0.40248 0.50000 1.00000
  Cu3 Cu 0.59752 0.09752 0.50000 1.00000
  Cu4 Cu 0.40248 0.90248 0.50000 1.00000
  As1 As 0.45355 0.45355 0.00000 1.00000
  As2 As 0.54645 0.54645 0.00000 1.00000
  As3 As 0.14434 0.14434 0.00000 1.00000
  As4 As 0.85566 0.85566 0.00000 1.00000
  O1 O 0.25000 0.75000 0.50000 1.00000
  O2 O 0.75000 0.25000 0.50000 1.00000
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