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Ba8Cu4Bi

Alexandria ALEX

Alex-ID: agm098069718 · Space group: Pm (#6)

Basic Information

Formula
Ba8Cu4Bi
Alex-ID
agm098069718
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
521.99
ų
Cell a
4.6248
Å
Cell b
10.3707
Å
Cell c
10.9987
Å
α angle
81.69
°
β angle
89.99
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba8Cu4Bi
Ba
8.00 · 61.5%
Cu
4.00 · 30.8%
Bi
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1382
eV/atom
Formation energy
-0.0709
eV/atom
Corrected total energy
-36.8250
eV
Raw total energy
-36.8250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
11.9387
Total magnetisation
-0.5097
μB

Additional Information

Prototype ID

AB4C8_1683_spg6

Decomposition

BaCu Ba5Bi3 Ba

Computed at

2025-06-13 15:49:21

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: agm098069718).

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 agm098069718
data_agm098069718
_cell_length_a     4.62476
_cell_length_b     10.37068
_cell_length_c     10.99875
_cell_angle_alpha  81.69456
_cell_angle_beta   89.99433
_cell_angle_gamma  89.99697
_cell_volume       521.98829
_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 0.11555 0.30698 0.93742 1.00000
  Ba2 Ba 0.61542 0.73112 0.30184 1.00000
  Ba3 Ba 0.11521 0.65827 0.61696 1.00000
  Ba4 Ba 0.11528 0.99440 0.78582 1.00000
  Ba5 Ba 0.11516 0.03805 0.35145 1.00000
  Ba6 Ba 0.61544 0.36651 0.21902 1.00000
  Ba7 Ba 0.61551 0.31229 0.57741 1.00000
  Ba8 Ba 0.61544 0.69576 0.94872 1.00000
  Cu1 Cu 0.11540 0.86094 0.08991 1.00000
  Cu2 Cu 0.11546 0.60911 0.15256 1.00000
  Cu3 Cu 0.11549 0.48811 0.37629 1.00000
  Cu4 Cu 0.61524 0.89861 0.57619 1.00000
  Bi1 Bi 0.61539 0.03985 0.06641 1.00000
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