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Ho3Al3Rh2

Alexandria ALEX

Alex-ID: agm009404397 · Space group: Cmcm (#63)

Basic Information

Formula
Ho3Al3Rh2
Alex-ID
agm009404397
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
332.83
ų
Cell a
5.5820
Å
Cell b
5.5820
Å
Cell c
15.2300
Å
α angle
90.00
°
β angle
90.00
°
γ angle
135.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al3Rh2
Ho
6.00 · 37.5%
Al
6.00 · 37.5%
Rh
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0556
eV/atom
Formation energy
-0.7533
eV/atom
Corrected total energy
-91.4034
eV
Raw total energy
-91.4034
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
10.7163
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_82_spg63

Decomposition

Ho3Al5Rh HoAlRh Ho4AlRh

Computed at

2024-05-09 09:25:59.948804

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: agm009404397).

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 agm009404397
data_agm009404397
_cell_length_a     5.58200
_cell_length_b     5.58200
_cell_length_c     15.22997
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  135.46373
_cell_volume       332.82786
_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 0.56211 0.43789 0.88970 1.00000
  Ho2 Ho 0.43789 0.56211 0.38970 1.00000
  Ho3 Ho 0.56211 0.43789 0.61030 1.00000
  Ho4 Ho 0.43789 0.56211 0.11030 1.00000
  Ho5 Ho 0.84450 0.15550 0.75000 1.00000
  Ho6 Ho 0.15550 0.84450 0.25000 1.00000
  Al1 Al 0.84835 0.15165 0.96782 1.00000
  Al2 Al 0.15165 0.84835 0.46782 1.00000
  Al3 Al 0.84835 0.15165 0.53218 1.00000
  Al4 Al 0.15165 0.84835 0.03218 1.00000
  Al5 Al 0.13969 0.86031 0.75000 1.00000
  Al6 Al 0.86031 0.13969 0.25000 1.00000
  Rh1 Rh 0.71592 0.28408 0.38834 1.00000
  Rh2 Rh 0.28408 0.71592 0.88834 1.00000
  Rh3 Rh 0.71592 0.28408 0.11166 1.00000
  Rh4 Rh 0.28408 0.71592 0.61166 1.00000
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