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Ac8Co3HBr4

Alexandria ALEX

Alex-ID: agm004714930 · Space group: R-3m (#166)

Basic Information

Formula
Ac8Co3HBr4
Alex-ID
agm004714930
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
507.19
ų
Cell a
8.4211
Å
Cell b
9.5843
Å
Cell c
8.4188
Å
α angle
116.04
°
β angle
120.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac8Co3HBr4
Ac
8.00 · 50.0%
Co
3.00 · 18.8%
H
1.00 · 6.3%
Br
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0387
eV/atom
Formation energy
-0.7618
eV/atom
Corrected total energy
-76.3590
eV
Raw total energy
-76.3590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
7.1109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_70_spg166

Decomposition

AcHBr2 Ac2CoBr Ac2Co2Br Ac

Computed at

2023-02-04 01:39:04.134159

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: agm004714930).

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 agm004714930
data_agm004714930
_cell_length_a     8.42110
_cell_length_b     9.58431
_cell_length_c     8.41885
_cell_angle_alpha  116.03987
_cell_angle_beta   120.00883
_cell_angle_gamma  90.00000
_cell_volume       507.18673
_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 0.23217 0.69072 0.95797 1.00000
  Ac2 Ac 0.23293 0.69190 0.46586 1.00000
  Ac3 Ac 0.27090 0.31259 0.54181 1.00000
  Ac4 Ac 0.72580 0.69072 0.95797 1.00000
  Ac5 Ac 0.27420 0.30928 0.04203 1.00000
  Ac6 Ac 0.72910 0.68741 0.45819 1.00000
  Ac7 Ac 0.76707 0.30810 0.53414 1.00000
  Ac8 Ac 0.76783 0.30928 0.04203 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
  H1 H 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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