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Ba(CuAs)2

Alexandria ALEX

Alex-ID: agm002145696 · Space group: C2/m (#12)

Basic Information

Formula
Ba(CuAs)2
Alex-ID
agm002145696
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.14
ų
Cell a
4.5269
Å
Cell b
4.5269
Å
Cell c
11.2953
Å
α angle
105.59
°
β angle
105.59
°
γ angle
89.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CuAs)2
As
4.00 · 40.0%
Ba
2.00 · 20.0%
Cu
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0949
eV/atom
Formation energy
-0.3997
eV/atom
Corrected total energy
-43.0799
eV
Raw total energy
-43.0799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0725
eV
DOS at Fermi level
5.0858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_17_spg139

Decomposition

Ba2Cu3As4 Cu

Computed at

2023-03-25 03:02:59.074281

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: agm002145696).

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 agm002145696
data_agm002145696
_cell_length_a     4.52693
_cell_length_b     4.52693
_cell_length_c     11.29529
_cell_angle_alpha  105.59364
_cell_angle_beta   105.59364
_cell_angle_gamma  89.85546
_cell_volume       214.14168
_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
  As1 As 0.25324 0.74676 0.50000 1.00000
  As2 As 0.99256 0.99256 0.85717 1.00000
  As3 As 0.00744 0.00744 0.14283 1.00000
  As4 As 0.74676 0.25324 0.50000 1.00000
  Ba1 Ba 0.58963 0.58963 0.25425 1.00000
  Ba2 Ba 0.41037 0.41037 0.74575 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.17143 0.17143 0.38911 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Cu4 Cu 0.82857 0.82857 0.61089 1.00000
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