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Ho7RhBr12

Alexandria ALEX

Alex-ID: agm005804313 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ho7RhBr12
Alex-ID
agm005804313
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
661.70
ų
Cell a
9.2372
Å
Cell b
9.2372
Å
Cell c
9.2372
Å
α angle
106.70
°
β angle
106.70
°
γ angle
106.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho7RhBr12
Ho
7.00 · 35.0%
Rh
1.00 · 5.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0296
eV/atom
Formation energy
-1.5864
eV/atom
Corrected total energy
-91.2035
eV
Raw total energy
-91.2035
eV

Electronic Structure

Indirect band gap
0.3973
eV
Direct band gap
0.4079
eV
DOS at Fermi level
1.2937
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ho3Rh HoBr3

Computed at

2023-07-15 13:31:34.944685

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: agm005804313).

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 agm005804313
data_agm005804313
_cell_length_a     9.23724
_cell_length_b     9.23724
_cell_length_c     9.23724
_cell_angle_alpha  106.70000
_cell_angle_beta   106.70000
_cell_angle_gamma  106.70000
_cell_volume       661.70393
_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 0.98068 0.69392 0.90098 1.00000
  Ho2 Ho 0.30608 0.09902 0.01932 1.00000
  Ho3 Ho 0.09902 0.01932 0.30608 1.00000
  Ho4 Ho 0.50000 0.50000 0.50000 1.00000
  Ho5 Ho 0.90098 0.98068 0.69392 1.00000
  Ho6 Ho 0.69392 0.90098 0.98068 1.00000
  Ho7 Ho 0.01932 0.30608 0.09902 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.93011 0.32729 0.78085 1.00000
  Br2 Br 0.67271 0.21915 0.06989 1.00000
  Br3 Br 0.46188 0.16980 0.38447 1.00000
  Br4 Br 0.83020 0.61553 0.53812 1.00000
  Br5 Br 0.21915 0.06989 0.67271 1.00000
  Br6 Br 0.61553 0.53812 0.83020 1.00000
  Br7 Br 0.38447 0.46188 0.16980 1.00000
  Br8 Br 0.78085 0.93011 0.32729 1.00000
  Br9 Br 0.16980 0.38447 0.46188 1.00000
  Br10 Br 0.53812 0.83020 0.61553 1.00000
  Br11 Br 0.32729 0.78085 0.93011 1.00000
  Br12 Br 0.06989 0.67271 0.21915 1.00000
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