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Ho2AlCo5B2

Alexandria ALEX

Alex-ID: agm005138622 · Space group: P4/mbm (#127)

Basic Information

Formula
Ho2AlCo5B2
Alex-ID
agm005138622
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
245.81
ų
Cell a
3.0153
Å
Cell b
9.0290
Å
Cell c
9.0290
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho2AlCo5B2
Ho
4.00 · 20.0%
Al
2.00 · 10.0%
Co
10.00 · 50.0%
B
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0329
eV/atom
Formation energy
-0.4339
eV/atom
Corrected total energy
-132.4300
eV
Raw total energy
-132.4300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
11.8074
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB2C2D5_48_spg127

Decomposition

Ho3(Co4B3)2 Ho2AlCo2 HoCo2 AlCo

Computed at

2022-07-14 12:38:31.773511

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: agm005138622).

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 agm005138622
data_agm005138622
_cell_length_a     3.01526
_cell_length_b     9.02896
_cell_length_c     9.02896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.81021
_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 0.67795 0.17795 1.00000
  Ho2 Ho 0.00000 0.32205 0.82205 1.00000
  Ho3 Ho 0.00000 0.17795 0.32205 1.00000
  Ho4 Ho 0.00000 0.82205 0.67795 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Co1 Co 0.50000 0.22787 0.06800 1.00000
  Co2 Co 0.50000 0.77213 0.93200 1.00000
  Co3 Co 0.50000 0.06800 0.77213 1.00000
  Co4 Co 0.50000 0.72787 0.43200 1.00000
  Co5 Co 0.50000 0.93200 0.22787 1.00000
  Co6 Co 0.50000 0.27213 0.56800 1.00000
  Co7 Co 0.50000 0.56800 0.72787 1.00000
  Co8 Co 0.50000 0.43200 0.27213 1.00000
  Co9 Co 0.50000 0.50000 0.00000 1.00000
  Co10 Co 0.50000 0.00000 0.50000 1.00000
  B1 B 0.00000 0.11830 0.61830 1.00000
  B2 B 0.00000 0.88170 0.38170 1.00000
  B3 B 0.00000 0.61830 0.88170 1.00000
  B4 B 0.00000 0.38170 0.11830 1.00000
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