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HoCrBr6

Alexandria ALEX

Alex-ID: agm071157745 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
HoCrBr6
Alex-ID
agm071157745
Elements
3
Sites
32
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,363.32
ų
Cell a
11.0883
Å
Cell b
11.0883
Å
Cell c
11.0883
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoCrBr6
Ho
4.00 · 12.5%
Cr
4.00 · 12.5%
Br
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-1.3040
eV/atom
Corrected total energy
-138.6832
eV
Raw total energy
-138.6832
eV

Electronic Structure

Indirect band gap
1.6760
eV
Direct band gap
1.6768
eV
DOS at Fermi level
0.0000
Total magnetisation
11.9981
μB

Additional Information

Prototype ID

ABC6_1361_spg212

Decomposition

CrBr3 HoBr3

Computed at

2024-08-06 05:16:33.817606

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: agm071157745).

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 agm071157745
data_agm071157745
_cell_length_a     11.08831
_cell_length_b     11.08831
_cell_length_c     11.08831
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1363.31604
_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
  Ho1 Ho 0.12500 0.12500 0.12500 1.00000
  Ho2 Ho 0.37500 0.87500 0.62500 1.00000
  Ho3 Ho 0.87500 0.62500 0.37500 1.00000
  Ho4 Ho 0.62500 0.37500 0.87500 1.00000
  Cr1 Cr 0.62500 0.62500 0.62500 1.00000
  Cr2 Cr 0.87500 0.37500 0.12500 1.00000
  Cr3 Cr 0.37500 0.12500 0.87500 1.00000
  Cr4 Cr 0.12500 0.87500 0.37500 1.00000
  Br1 Br 0.62652 0.85422 0.62351 1.00000
  Br2 Br 0.87348 0.14578 0.12351 1.00000
  Br3 Br 0.37348 0.35422 0.87649 1.00000
  Br4 Br 0.12652 0.64578 0.37649 1.00000
  Br5 Br 0.62351 0.62652 0.85422 1.00000
  Br6 Br 0.12351 0.87348 0.14578 1.00000
  Br7 Br 0.87649 0.37348 0.35422 1.00000
  Br8 Br 0.37649 0.12652 0.64578 1.00000
  Br9 Br 0.85422 0.62351 0.62652 1.00000
  Br10 Br 0.14578 0.12351 0.87348 1.00000
  Br11 Br 0.35422 0.87649 0.37348 1.00000
  Br12 Br 0.64578 0.37649 0.12652 1.00000
  Br13 Br 0.10422 0.37652 0.12649 1.00000
  Br14 Br 0.39578 0.62348 0.62649 1.00000
  Br15 Br 0.60422 0.12348 0.87351 1.00000
  Br16 Br 0.89578 0.87652 0.37351 1.00000
  Br17 Br 0.87652 0.37351 0.89578 1.00000
  Br18 Br 0.12348 0.87351 0.60422 1.00000
  Br19 Br 0.62348 0.62649 0.39578 1.00000
  Br20 Br 0.37652 0.12649 0.10422 1.00000
  Br21 Br 0.87351 0.60422 0.12348 1.00000
  Br22 Br 0.37351 0.89578 0.87652 1.00000
  Br23 Br 0.12649 0.10422 0.37652 1.00000
  Br24 Br 0.62649 0.39578 0.62348 1.00000
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