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BaCa(CuCl4)2

Alexandria ALEX

Alex-ID: agm004882811 · Space group: P-3 (#147)

Basic Information

Formula
BaCa(CuCl4)2
Alex-ID
agm004882811
Elements
4
Sites
12
Space group
P-3 (#147)
Crystal system
trigonal
Volume
329.99
ų
Cell a
6.4792
Å
Cell b
6.4792
Å
Cell c
9.0768
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa(CuCl4)2
Ba
1.00 · 8.3%
Ca
1.00 · 8.3%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-1.7575
eV/atom
Corrected total energy
-43.3653
eV
Raw total energy
-43.3653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
12.4960
Total magnetisation
2.0806
μB

Additional Information

Prototype ID

ABC2D8_320_spg147

Decomposition

CaCl2 BaCl2 CuCl2

Computed at

2022-12-19 15:57:56.886501

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: agm004882811).

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 agm004882811
data_agm004882811
_cell_length_a     6.47918
_cell_length_b     6.47918
_cell_length_c     9.07682
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.99246
_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 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.66667 0.33333 0.25034 1.00000
  Cu2 Cu 0.33333 0.66667 0.74966 1.00000
  Cl1 Cl 0.33333 0.66667 0.99556 1.00000
  Cl2 Cl 0.31481 0.31582 0.29904 1.00000
  Cl3 Cl 0.68418 0.99899 0.29904 1.00000
  Cl4 Cl 0.66667 0.33333 0.00444 1.00000
  Cl5 Cl 0.31582 0.00101 0.70096 1.00000
  Cl6 Cl 0.68519 0.68418 0.70096 1.00000
  Cl7 Cl 0.99899 0.31481 0.70096 1.00000
  Cl8 Cl 0.00101 0.68519 0.29904 1.00000
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