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Ba2Cu12As7

Alexandria ALEX

Alex-ID: agm005673153 · Space group: P-3 (#147)

Alexandria Database API

Basic Information

Formula
Ba2Cu12As7
Alex-ID
agm005673153
Elements
3
Sites
21
Space group
P-3 (#147)
Crystal system
trigonal
Volume
360.48
ų
Cell a
4.2905
Å
Cell b
9.8497
Å
Cell c
9.8497
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Cu12As7
Ba
2.00 · 9.5%
Cu
12.00 · 57.1%
As
7.00 · 33.3%

Energy & Stability

Energy above hull
0.0799
eV/atom
Formation energy
-0.1635
eV/atom
Corrected total energy
-89.7442
eV
Raw total energy
-89.7442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.2060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_16_spg147

Decomposition

Ba3As14 BaAs3 Cu

Computed at

2023-06-21 07:35:26.562118

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: agm005673153).

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 agm005673153
data_agm005673153
_cell_length_a     4.29051
_cell_length_b     9.84968
_cell_length_c     9.84968
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00002
_cell_volume       360.48228
_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 0.24849 0.33333 0.66667 1.00000
  Ba2 Ba 0.75151 0.66667 0.33333 1.00000
  Cu1 Cu 0.23783 0.64676 0.05759 1.00000
  Cu2 Cu 0.23783 0.41083 0.35324 1.00000
  Cu3 Cu 0.23783 0.94241 0.58916 1.00000
  Cu4 Cu 0.76217 0.35324 0.94241 1.00000
  Cu5 Cu 0.76217 0.58917 0.64676 1.00000
  Cu6 Cu 0.76217 0.05759 0.41084 1.00000
  Cu7 Cu 0.18391 0.11605 0.24590 1.00000
  Cu8 Cu 0.18391 0.12985 0.88395 1.00000
  Cu9 Cu 0.18391 0.75410 0.87015 1.00000
  Cu10 Cu 0.81609 0.88395 0.75410 1.00000
  Cu11 Cu 0.81609 0.87015 0.11605 1.00000
  Cu12 Cu 0.81609 0.24590 0.12985 1.00000
  As1 As 0.50000 0.00000 0.00000 1.00000
  As2 As 0.26348 0.90909 0.31302 1.00000
  As3 As 0.26348 0.40393 0.09091 1.00000
  As4 As 0.26348 0.68698 0.59607 1.00000
  As5 As 0.73652 0.09091 0.68698 1.00000
  As6 As 0.73652 0.59607 0.90909 1.00000
  As7 As 0.73652 0.31302 0.40393 1.00000
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