Co(AgBr2)3

Alexandria ALEX

Alex-ID: agm005994356 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula

Co(AgBr2)3

Alex-ID

agm005994356

Elements

Sites

Space group

P2_1 (#4)

Crystal system

monoclinic

Volume

607.24

Å³

Cell a

7.5429

Cell b

10.1182

Cell c

8.0725

α angle

99.72

β angle

90.00

γ angle

90.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Co(AgBr2)3

2.00 · 10.0%

6.00 · 30.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0514

eV/atom

Formation energy

-0.2818

eV/atom

Corrected total energy

-57.0651

Raw total energy

-57.0651

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0117

DOS at Fermi level

14.9984

Total magnetisation

7.5787

μB

Additional Information

Prototype ID

AB3C6_1191_spg4

Decomposition

CoBr3 AgBr

Computed at

2023-09-14 20:08:00

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: agm005994356).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005994356
data_agm005994356
_cell_length_a     7.54285
_cell_length_b     10.11816
_cell_length_c     8.07247
_cell_angle_alpha  99.72485
_cell_angle_beta   89.99975
_cell_angle_gamma  90.00002
_cell_volume       607.23605
_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
  Co1 Co 0.96882 0.16354 0.81393 1.00000
  Co2 Co 0.46882 0.83646 0.18607 1.00000
  Ag1 Ag 0.50727 0.83597 0.67130 1.00000
  Ag2 Ag 0.99649 0.72879 0.92773 1.00000
  Ag3 Ag 0.56936 0.45829 0.57123 1.00000
  Ag4 Ag 0.06936 0.54172 0.42877 1.00000
  Ag5 Ag 0.00726 0.16403 0.32871 1.00000
  Ag6 Ag 0.49649 0.27121 0.07227 1.00000
  Br1 Br 0.29146 0.62971 0.70070 1.00000
  Br2 Br 0.80667 0.67235 0.64542 1.00000
  Br3 Br 0.18755 0.32362 0.88457 1.00000
  Br4 Br 0.52550 0.98479 0.43588 1.00000
  Br5 Br 0.94014 0.01966 0.01703 1.00000
  Br6 Br 0.69209 0.27646 0.79441 1.00000
  Br7 Br 0.19209 0.72354 0.20559 1.00000
  Br8 Br 0.44014 0.98034 0.98297 1.00000
  Br9 Br 0.02550 0.01522 0.56412 1.00000
  Br10 Br 0.68755 0.67638 0.11543 1.00000
  Br11 Br 0.30668 0.32765 0.35458 1.00000
  Br12 Br 0.79146 0.37029 0.29930 1.00000

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