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Ho3Al2Co

Alexandria ALEX

Alex-ID: agm005753235 · Space group: Pnma (#62)

Basic Information

Formula
Ho3Al2Co
Alex-ID
agm005753235
Elements
3
Sites
24
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
547.21
ų
Cell a
4.4367
Å
Cell b
10.3335
Å
Cell c
11.9357
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ho3Al2Co
Ho
12.00 · 50.0%
Al
8.00 · 33.3%
Co
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.3261
eV/atom
Corrected total energy
-121.2273
eV
Raw total energy
-121.2273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
18.3054
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_315_spg62

Decomposition

HoAl Ho4AlCo HoAl2Co

Computed at

2023-08-07 03:54:02.952622

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: agm005753235).

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 agm005753235
data_agm005753235
_cell_length_a     4.43668
_cell_length_b     10.33352
_cell_length_c     11.93569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.20950
_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 0.25000 0.38654 0.05515 1.00000
  Ho2 Ho 0.75000 0.61346 0.94485 1.00000
  Ho3 Ho 0.75000 0.88654 0.44485 1.00000
  Ho4 Ho 0.25000 0.11346 0.55515 1.00000
  Ho5 Ho 0.25000 0.71009 0.23883 1.00000
  Ho6 Ho 0.75000 0.28991 0.76117 1.00000
  Ho7 Ho 0.75000 0.21009 0.26117 1.00000
  Ho8 Ho 0.25000 0.78991 0.73883 1.00000
  Ho9 Ho 0.25000 0.43756 0.38478 1.00000
  Ho10 Ho 0.75000 0.56244 0.61522 1.00000
  Ho11 Ho 0.75000 0.93756 0.11522 1.00000
  Ho12 Ho 0.25000 0.06244 0.88478 1.00000
  Al1 Al 0.25000 0.69962 0.48687 1.00000
  Al2 Al 0.75000 0.30038 0.51313 1.00000
  Al3 Al 0.75000 0.19962 0.01313 1.00000
  Al4 Al 0.25000 0.80038 0.98687 1.00000
  Al5 Al 0.25000 0.01279 0.29425 1.00000
  Al6 Al 0.75000 0.98721 0.70575 1.00000
  Al7 Al 0.75000 0.51279 0.20575 1.00000
  Al8 Al 0.25000 0.48721 0.79425 1.00000
  Co1 Co 0.25000 0.13248 0.11211 1.00000
  Co2 Co 0.75000 0.86752 0.88789 1.00000
  Co3 Co 0.75000 0.63248 0.38789 1.00000
  Co4 Co 0.25000 0.36752 0.61211 1.00000
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