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HoBRh4

Alexandria ALEX

Alex-ID: agm002256268 · Space group: P6/mmm (#191)

Basic Information

Formula
HoBRh4
Alex-ID
agm002256268
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
183.69
ų
Cell a
5.3225
Å
Cell b
5.3225
Å
Cell c
7.4872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoBRh4
B
2.00 · 16.7%
Rh
8.00 · 66.7%
Ho
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1443
eV/atom
Formation energy
-0.5292
eV/atom
Corrected total energy
-87.6734
eV
Raw total energy
-87.6734
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0519
eV
DOS at Fermi level
13.3258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_236_spg191

Decomposition

HoBRh3 Rh

Computed at

2018-10-29 05:37:59

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: agm002256268).

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 agm002256268
data_agm002256268
_cell_length_a     5.32247
_cell_length_b     5.32247
_cell_length_c     7.48721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       183.68638
_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
  B1 B 0.33333 0.66667 0.50000 1.00000
  B2 B 0.66667 0.33333 0.50000 1.00000
  Rh1 Rh 0.66667 0.33333 0.00000 1.00000
  Rh2 Rh 0.33333 0.66667 0.00000 1.00000
  Rh3 Rh 0.50000 0.50000 0.70340 1.00000
  Rh4 Rh 0.50000 0.00000 0.70340 1.00000
  Rh5 Rh 0.00000 0.50000 0.70340 1.00000
  Rh6 Rh 0.50000 0.50000 0.29660 1.00000
  Rh7 Rh 0.50000 0.00000 0.29660 1.00000
  Rh8 Rh 0.00000 0.50000 0.29660 1.00000
  Ho1 Ho 0.00000 0.00000 0.50000 1.00000
  Ho2 Ho 0.00000 0.00000 0.00000 1.00000
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