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HoAl4Rh

Alexandria ALEX

Alex-ID: agm003747331 · Space group: Cmcm (#63)

Basic Information

Formula
HoAl4Rh
Alex-ID
agm003747331
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
233.90
ų
Cell a
4.3297
Å
Cell b
5.7520
Å
Cell c
9.6382
Å
α angle
90.00
°
β angle
102.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoAl4Rh
Ho
2.00 · 16.7%
Al
8.00 · 66.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.3089
eV/atom
Formation energy
-0.4329
eV/atom
Corrected total energy
-59.0196
eV
Raw total energy
-59.0196
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0547
eV
DOS at Fermi level
5.4950
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1162_spg63

Decomposition

HoAl3 Ho2(Al3Rh)3

Computed at

2022-04-18 05:49:50.161667

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: agm003747331).

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 agm003747331
data_agm003747331
_cell_length_a     4.32968
_cell_length_b     5.75203
_cell_length_c     9.63821
_cell_angle_alpha  90.00000
_cell_angle_beta   102.97994
_cell_angle_gamma  90.00000
_cell_volume       233.90101
_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 0.39189 0.75000 0.78377 1.00000
  Ho2 Ho 0.60811 0.25000 0.21623 1.00000
  Al1 Al 0.20734 0.48472 0.41468 1.00000
  Al2 Al 0.79266 0.51528 0.58532 1.00000
  Al3 Al 0.20734 0.01528 0.41468 1.00000
  Al4 Al 0.79266 0.98472 0.58532 1.00000
  Al5 Al 0.66257 0.75000 0.32514 1.00000
  Al6 Al 0.33743 0.25000 0.67486 1.00000
  Al7 Al 0.00000 0.50000 0.00000 1.00000
  Al8 Al 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.10246 0.75000 0.20491 1.00000
  Rh2 Rh 0.89754 0.25000 0.79509 1.00000
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