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HoBr3

Alexandria ALEX

Alex-ID: agm002201461 · Space group: P6_3/mcm (#193)

Basic Information

Formula
HoBr3
Alex-ID
agm002201461
Elements
2
Sites
8
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
342.46
ų
Cell a
7.2320
Å
Cell b
7.3947
Å
Cell c
7.3947
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBr3
Ho
2.00 · 25.0%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-1.8321
eV/atom
Corrected total energy
-33.8514
eV
Raw total energy
-33.8514
eV

Electronic Structure

Indirect band gap
2.9456
eV
Direct band gap
2.9456
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_463_spg193

Decomposition

HoBr3

Computed at

2018-07-01 08:29:26

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: agm002201461).

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 agm002201461
data_agm002201461
_cell_length_a     7.23205
_cell_length_b     7.39469
_cell_length_c     7.39469
_cell_angle_alpha  120.00411
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       342.46354
_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 0.00000 0.00000 0.00000 1.00000
  Ho2 Ho 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.75000 0.70828 0.70828 1.00000
  Br2 Br 0.25000 0.29172 0.29172 1.00000
  Br3 Br 0.75000 0.00002 0.29171 1.00000
  Br4 Br 0.25000 0.70829 0.99998 1.00000
  Br5 Br 0.25000 0.99998 0.70829 1.00000
  Br6 Br 0.75000 0.29171 0.00002 1.00000
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