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Ho(AlB)2

Alexandria ALEX

Alex-ID: agm002199296 · Space group: Fddd (#70)

Basic Information

Formula
Ho(AlB)2
Alex-ID
agm002199296
Elements
3
Sites
10
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
151.53
ų
Cell a
5.8225
Å
Cell b
5.8225
Å
Cell c
5.8893
Å
α angle
114.30
°
β angle
114.30
°
γ angle
99.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho(AlB)2
B
4.00 · 40.0%
Ho
2.00 · 20.0%
Al
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3388
eV/atom
Formation energy
-0.1292
eV/atom
Corrected total energy
-52.1410
eV
Raw total energy
-52.1410
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0285
eV
DOS at Fermi level
5.3887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_172_spg15

Decomposition

HoAlB4 HoAl3

Computed at

2023-03-24 07:08:51.109748

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: agm002199296).

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 agm002199296
data_agm002199296
_cell_length_a     5.82251
_cell_length_b     5.82251
_cell_length_c     5.88931
_cell_angle_alpha  114.29559
_cell_angle_beta   114.29559
_cell_angle_gamma  99.69744
_cell_volume       151.53210
_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
  B1 B 0.83280 0.16720 0.75000 1.00000
  B2 B 0.58287 0.41713 0.25000 1.00000
  B3 B 0.41713 0.58287 0.75000 1.00000
  B4 B 0.16720 0.83280 0.25000 1.00000
  Ho1 Ho 0.12494 0.87506 0.75000 1.00000
  Ho2 Ho 0.87506 0.12494 0.25000 1.00000
  Al1 Al 0.76616 0.51614 0.03257 1.00000
  Al2 Al 0.51614 0.76616 0.53257 1.00000
  Al3 Al 0.23384 0.48386 0.96743 1.00000
  Al4 Al 0.48386 0.23384 0.46743 1.00000
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