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AcCoBr

Alexandria ALEX

Alex-ID: agm005662297 · Space group: Cm (#8)

Basic Information

Formula
AcCoBr
Alex-ID
agm005662297
Elements
3
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
184.93
ų
Cell a
4.1868
Å
Cell b
4.2274
Å
Cell c
12.2816
Å
α angle
79.66
°
β angle
80.19
°
γ angle
60.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcCoBr
Ac
2.00 · 33.3%
Co
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0661
eV/atom
Formation energy
-0.9169
eV/atom
Corrected total energy
-31.3118
eV
Raw total energy
-31.3118
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
3.6596
Total magnetisation
1.5516
μB

Additional Information

Prototype ID

ABC_724_spg160

Decomposition

Ac2Co2Br Co AcBr3

Computed at

2023-06-17 06:07:39.594891

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: agm005662297).

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 agm005662297
data_agm005662297
_cell_length_a     4.18681
_cell_length_b     4.22737
_cell_length_c     12.28160
_cell_angle_alpha  79.65925
_cell_angle_beta   80.18599
_cell_angle_gamma  60.31694
_cell_volume       184.93478
_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 0.04879 0.72739 0.17504 1.00000
  Ac2 Ac 0.15614 0.85124 0.83648 1.00000
  Co1 Co 0.42605 0.14214 0.00577 1.00000
  Co2 Co 0.78009 0.43409 0.00574 1.00000
  Br1 Br 0.54486 0.24790 0.66238 1.00000
  Br2 Br 0.32737 0.99609 0.34917 1.00000
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