Navigation

HEAS Data Platform · Materials Science Database

Ho2AlB2Ir2Rh3

Alexandria ALEX

Alex-ID: agm010769645 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ho2AlB2Ir2Rh3
Alex-ID
agm010769645
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
286.80
ų
Cell a
3.1478
Å
Cell b
9.5312
Å
Cell c
9.5595
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2AlB2Ir2Rh3
Ho
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ir
4.00 · 20.0%
Rh
6.00 · 30.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-0.8676
eV/atom
Corrected total energy
-149.4198
eV
Raw total energy
-149.4198
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
6.6833
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

Ho2AlB2Ir3Rh2 Ho2AlB2IrRh4

Computed at

2024-07-20 04:55:18.605525

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: agm010769645).

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 agm010769645
data_agm010769645
_cell_length_a     3.14777
_cell_length_b     9.53119
_cell_length_c     9.55948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.80326
_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 0.00000 0.17538 0.17543 1.00000
  Ho2 Ho 0.00000 0.82462 0.82457 1.00000
  Ho3 Ho 0.00000 0.32462 0.67543 1.00000
  Ho4 Ho 0.00000 0.67538 0.32457 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.62489 0.62166 1.00000
  B2 B 0.00000 0.37511 0.37834 1.00000
  B3 B 0.00000 0.87511 0.12166 1.00000
  B4 B 0.00000 0.12489 0.87834 1.00000
  Ir1 Ir 0.50000 0.71881 0.06957 1.00000
  Ir2 Ir 0.50000 0.28119 0.93043 1.00000
  Ir3 Ir 0.50000 0.78119 0.56957 1.00000
  Ir4 Ir 0.50000 0.21881 0.43043 1.00000
  Rh1 Rh 0.50000 0.56876 0.78143 1.00000
  Rh2 Rh 0.50000 0.43124 0.21857 1.00000
  Rh3 Rh 0.50000 0.06876 0.71857 1.00000
  Rh4 Rh 0.50000 0.93124 0.28143 1.00000
  Rh5 Rh 0.50000 0.00000 0.00000 1.00000
  Rh6 Rh 0.50000 0.50000 0.50000 1.00000
Get direct link