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Ho3(GaRh)4

Alexandria ALEX

Alex-ID: agm005708403 · Space group: Immm (#71)

Basic Information

Formula
Ho3(GaRh)4
Alex-ID
agm005708403
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
207.38
ų
Cell a
4.3970
Å
Cell b
3.7041
Å
Cell c
13.0623
Å
α angle
81.90
°
β angle
80.04
°
γ angle
90.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3(GaRh)4
Ho
3.00 · 27.3%
Ga
4.00 · 36.4%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.7821
eV/atom
Corrected total energy
-63.8614
eV
Raw total energy
-63.8614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Ho2Ga5Rh3 Ho2Ga3Rh4 HoGaRh

Computed at

2023-07-02 00:15:17.697250

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: agm005708403).

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 agm005708403
data_agm005708403
_cell_length_a     4.39697
_cell_length_b     3.70410
_cell_length_c     13.06233
_cell_angle_alpha  81.90435
_cell_angle_beta   80.03594
_cell_angle_gamma  90.04525
_cell_volume       207.37783
_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 0.64317 0.14652 0.70770 1.00000
  Ho2 Ho 0.35680 0.85349 0.29232 1.00000
  Ho3 Ho 0.99998 0.00001 0.00001 1.00000
  Ga1 Ga 0.54990 0.54973 0.90067 1.00000
  Ga2 Ga 0.45007 0.45030 0.09933 1.00000
  Ga3 Ga 0.80854 0.30672 0.38639 1.00000
  Ga4 Ga 0.19145 0.69331 0.61360 1.00000
  Rh1 Rh 0.09693 0.59507 0.80880 1.00000
  Rh2 Rh 0.25731 0.25692 0.48572 1.00000
  Rh3 Rh 0.74268 0.74311 0.51427 1.00000
  Rh4 Rh 0.90304 0.40497 0.19119 1.00000
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