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Ba2CuAsO

Alexandria ALEX

Alex-ID: agm005000869 · Space group: P2_1/m (#11)

Basic Information

Formula
Ba2CuAsO
Alex-ID
agm005000869
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
253.21
ų
Cell a
4.2442
Å
Cell b
7.0309
Å
Cell c
8.9269
Å
α angle
108.10
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CuAsO
Ba
4.00 · 40.0%
Cu
2.00 · 20.0%
As
2.00 · 20.0%
O
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0635
eV/atom
Formation energy
-1.5060
eV/atom
Corrected total energy
-50.2864
eV
Raw total energy
-48.8818
eV

Electronic Structure

Indirect band gap
0.4858
eV
Direct band gap
0.4858
eV
DOS at Fermi level
-0.0956
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1539_spg11

Decomposition

BaCuAs BaO

Computed at

2022-07-04 22:48:02.118640

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: agm005000869).

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 agm005000869
data_agm005000869
_cell_length_a     4.24425
_cell_length_b     7.03090
_cell_length_c     8.92694
_cell_angle_alpha  108.09594
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.21163
_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
  Ba1 Ba 0.75000 0.79490 0.61329 1.00000
  Ba2 Ba 0.75000 0.77801 0.03292 1.00000
  Ba3 Ba 0.25000 0.20510 0.38671 1.00000
  Ba4 Ba 0.25000 0.22199 0.96708 1.00000
  Cu1 Cu 0.25000 0.52708 0.75141 1.00000
  Cu2 Cu 0.75000 0.47292 0.24859 1.00000
  As1 As 0.25000 0.65907 0.29701 1.00000
  As2 As 0.75000 0.34093 0.70299 1.00000
  O1 O 0.25000 0.83262 0.83446 1.00000
  O2 O 0.75000 0.16738 0.16554 1.00000
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