Hf4Co(HBr2)6

Alexandria ALEX

Alex-ID: agm083296172 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Hf4Co(HBr2)6

Alex-ID

agm083296172

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

845.88

Å³

Cell a

10.3191

Cell b

10.3191

Cell c

10.3191

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf4Co(HBr2)6

4.00 · 17.4%

1.00 · 4.3%

6.00 · 26.1%

12.00 · 52.2%

Energy & Stability

Energy above hull

0.0461

eV/atom

Formation energy

-0.9776

eV/atom

Corrected total energy

-108.9359

Raw total energy

-108.9359

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

6.7646

Total magnetisation

1.0014

μB

Additional Information

Prototype ID

AB4C6D12_19_spg217

Decomposition

HfCoH6 HfBr4

Computed at

2025-02-24 10:51:18

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: agm083296172).

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 agm083296172
data_agm083296172
_cell_length_a     10.31913
_cell_length_b     10.31913
_cell_length_c     10.31913
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       845.87709
_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
  Hf1 Hf 0.25771 0.25771 0.25771 1.00000
  Hf2 Hf 0.00000 0.74229 0.00000 1.00000
  Hf3 Hf 0.74229 0.00000 0.00000 1.00000
  Hf4 Hf 0.00000 0.00000 0.74229 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.13408 0.13408 0.00000 1.00000
  H2 H 0.86592 0.86592 0.00000 1.00000
  H3 H 0.00000 0.13408 0.13408 1.00000
  H4 H 0.00000 0.86592 0.86592 1.00000
  H5 H 0.13408 0.00000 0.13408 1.00000
  H6 H 0.86592 0.00000 0.86592 1.00000
  Br1 Br 0.76327 0.50038 0.76327 1.00000
  Br2 Br 0.26289 0.49962 0.26289 1.00000
  Br3 Br 0.23673 0.00000 0.73711 1.00000
  Br4 Br 0.73711 0.00000 0.23673 1.00000
  Br5 Br 0.76327 0.76327 0.50038 1.00000
  Br6 Br 0.26289 0.26289 0.49962 1.00000
  Br7 Br 0.73711 0.23673 0.00000 1.00000
  Br8 Br 0.23673 0.73711 0.00000 1.00000
  Br9 Br 0.50038 0.76327 0.76327 1.00000
  Br10 Br 0.49962 0.26289 0.26289 1.00000
  Br11 Br 0.00000 0.73711 0.23673 1.00000
  Br12 Br 0.00000 0.23673 0.73711 1.00000

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