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Ba3CuC4

Alexandria ALEX

Alex-ID: agm002330833 · Space group: C2/m (#12)

Basic Information

Formula
Ba3CuC4
Alex-ID
agm002330833
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
176.60
ų
Cell a
4.1405
Å
Cell b
5.1077
Å
Cell c
9.3628
Å
α angle
113.14
°
β angle
102.88
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3CuC4
C
4.00 · 50.0%
Ba
3.00 · 37.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1733
eV/atom
Formation energy
0.1203
eV/atom
Corrected total energy
-45.8612
eV
Raw total energy
-45.8612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8423
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_2_spg12

Decomposition

Ba BaCu BaC6

Computed at

2019-02-06 00:12:54

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: agm002330833).

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 agm002330833
data_agm002330833
_cell_length_a     4.14053
_cell_length_b     5.10767
_cell_length_c     9.36280
_cell_angle_alpha  113.13820
_cell_angle_beta   102.88339
_cell_angle_gamma  90.15057
_cell_volume       176.59570
_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
  C1 C 0.09121 0.33366 0.18156 1.00000
  C2 C 0.90879 0.66634 0.81844 1.00000
  C3 C 0.15430 0.57682 0.30597 1.00000
  C4 C 0.84570 0.42318 0.69403 1.00000
  Ba1 Ba 0.67341 0.12922 0.34725 1.00000
  Ba2 Ba 0.32659 0.87078 0.65275 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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