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Ho3Re3B8

Alexandria ALEX

Alex-ID: agm003376201 · Space group: Immm (#71)

Basic Information

Formula
Ho3Re3B8
Alex-ID
agm003376201
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
174.28
ų
Cell a
3.1442
Å
Cell b
7.7380
Å
Cell c
7.7380
Å
α angle
73.10
°
β angle
78.28
°
γ angle
78.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Re3B8
Ho
3.00 · 21.4%
Re
3.00 · 21.4%
B
8.00 · 57.1%

Energy & Stability

Energy above hull
0.4380
eV/atom
Formation energy
-0.1365
eV/atom
Corrected total energy
-106.4106
eV
Raw total energy
-106.4106
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0568
eV
DOS at Fermi level
5.4233
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_27_spg71

Decomposition

Ho2(ReB2)3 Ho2ReB6 HoRe2

Computed at

2022-02-08 23:43:36.590318

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: agm003376201).

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 agm003376201
data_agm003376201
_cell_length_a     3.14424
_cell_length_b     7.73803
_cell_length_c     7.73803
_cell_angle_alpha  73.09826
_cell_angle_beta   78.27774
_cell_angle_gamma  78.27774
_cell_volume       174.27993
_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 0.50000 0.50000 0.50000 1.00000
  Ho2 Ho 0.78605 0.21395 0.21395 1.00000
  Ho3 Ho 0.21395 0.78605 0.78605 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.77583 0.22417 1.00000
  Re3 Re 0.00000 0.22417 0.77583 1.00000
  B1 B 0.63923 0.12038 0.60115 1.00000
  B2 B 0.36077 0.87962 0.39885 1.00000
  B3 B 0.63923 0.60115 0.12038 1.00000
  B4 B 0.36077 0.39885 0.87962 1.00000
  B5 B 0.83863 0.83305 0.48969 1.00000
  B6 B 0.16137 0.16695 0.51031 1.00000
  B7 B 0.83863 0.48969 0.83305 1.00000
  B8 B 0.16137 0.51031 0.16695 1.00000
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