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Ac8Co3CuBr4

Alexandria ALEX

Alex-ID: agm004714875 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Co3CuBr4
Alex-ID
agm004714875
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
525.25
ų
Cell a
8.5821
Å
Cell b
9.6164
Å
Cell c
8.5807
Å
α angle
116.55
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co3CuBr4
Ac
8.00 · 50.0%
Co
3.00 · 18.8%
Cu
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0150
eV/atom
Formation energy
-0.7362
eV/atom
Corrected total energy
-76.8699
eV
Raw total energy
-76.8699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0386
eV
DOS at Fermi level
10.0956
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB3C4D8_20_spg12

Decomposition

Ac2Cu2Br Ac2CoBr AcBr3 Ac

Computed at

2022-07-05 08:38:24.150613

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: agm004714875).

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 agm004714875
data_agm004714875
_cell_length_a     8.58208
_cell_length_b     9.61645
_cell_length_c     8.58074
_cell_angle_alpha  116.55006
_cell_angle_beta   120.00519
_cell_angle_gamma  90.00000
_cell_volume       525.24862
_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
  Ac1 Ac 0.23716 0.69267 0.95606 1.00000
  Ac2 Ac 0.23705 0.69264 0.47410 1.00000
  Ac3 Ac 0.26950 0.30903 0.53899 1.00000
  Ac4 Ac 0.71890 0.69267 0.95606 1.00000
  Ac5 Ac 0.28110 0.30733 0.04394 1.00000
  Ac6 Ac 0.73050 0.69097 0.46101 1.00000
  Ac7 Ac 0.76295 0.30736 0.52590 1.00000
  Ac8 Ac 0.76284 0.30733 0.04394 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.50000 0.50000 1.00000
  Co3 Co 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Br1 Br 0.50000 0.00000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.00000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
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