Ho3Co22
Alexandria ALEXAlex-ID: agm007760331 · Space group: I4_1/amd (#141)
Basic Information
Formula
Ho3Co22
Alex-ID
agm007760331
Elements
2
Sites
50
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
641.77
ų
Cell a
11.3019
Å
Cell b
11.3019
Å
Cell c
11.3019
Å
α angle
137.90
°
β angle
137.90
°
γ angle
61.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho3Co22
Ho
6.00 · 12.0%
Co
44.00 · 88.0%
Energy & Stability
Energy above hull
0.0026
eV/atom
Formation energy
-0.0967
eV/atom
Corrected total energy
-345.7533
eV
Raw total energy
-345.7533
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
53.8884
Total magnetisation
64.1512
μB
Additional Information
Prototype ID
A3B22_1_spg141
Decomposition
Ho2Co17 HoCo3
Computed at
2024-11-14 11:56:10.757404
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: agm007760331).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007760331
data_agm007760331
_cell_length_a 11.30190
_cell_length_b 11.30190
_cell_length_c 11.30190
_cell_angle_alpha 137.89774
_cell_angle_beta 137.89774
_cell_angle_gamma 61.05965
_cell_volume 641.76586
_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 0.62709 0.12709 0.50000 1.00000
Ho2 Ho 0.87709 0.87709 0.00000 1.00000
Ho3 Ho 0.12291 0.12291 0.00000 1.00000
Ho4 Ho 0.87291 0.37291 0.50000 1.00000
Ho5 Ho 0.50000 0.50000 0.00000 1.00000
Ho6 Ho 0.25000 0.75000 0.50000 1.00000
Co1 Co 0.18421 0.66764 0.97764 1.00000
Co2 Co 0.69000 0.66764 0.48344 1.00000
Co3 Co 0.95657 0.94000 0.52236 1.00000
Co4 Co 0.41764 0.94000 0.98344 1.00000
Co5 Co 0.18421 0.20657 0.51656 1.00000
Co6 Co 0.69000 0.20657 0.02236 1.00000
Co7 Co 0.95657 0.43421 0.01656 1.00000
Co8 Co 0.41764 0.43421 0.47764 1.00000
Co9 Co 0.56579 0.58236 0.52236 1.00000
Co10 Co 0.06000 0.58236 0.01656 1.00000
Co11 Co 0.79343 0.31000 0.97764 1.00000
Co12 Co 0.33236 0.31000 0.51656 1.00000
Co13 Co 0.56579 0.04343 0.98344 1.00000
Co14 Co 0.06000 0.04343 0.47764 1.00000
Co15 Co 0.79343 0.81579 0.48344 1.00000
Co16 Co 0.33236 0.81579 0.02236 1.00000
Co17 Co 0.74985 0.02850 0.27865 1.00000
Co18 Co 0.22120 0.99985 0.22135 1.00000
Co19 Co 0.77850 0.99985 0.77865 1.00000
Co20 Co 0.74985 0.47120 0.72135 1.00000
Co21 Co 0.00015 0.22150 0.22135 1.00000
Co22 Co 0.52880 0.25015 0.27865 1.00000
Co23 Co 0.97150 0.25015 0.72135 1.00000
Co24 Co 0.00015 0.77880 0.77865 1.00000
Co25 Co 0.49012 0.84618 0.35606 1.00000
Co26 Co 0.88405 0.74012 0.14394 1.00000
Co27 Co 0.59618 0.74012 0.85606 1.00000
Co28 Co 0.49012 0.13405 0.64394 1.00000
Co29 Co 0.25988 0.40382 0.14394 1.00000
Co30 Co 0.86595 0.50988 0.35606 1.00000
Co31 Co 0.15382 0.50988 0.64394 1.00000
Co32 Co 0.25988 0.11595 0.85606 1.00000
Co33 Co 0.63948 0.48653 0.84705 1.00000
Co34 Co 0.54243 0.88948 0.65295 1.00000
Co35 Co 0.23653 0.88948 0.34705 1.00000
Co36 Co 0.63948 0.79243 0.15295 1.00000
Co37 Co 0.11052 0.76347 0.65295 1.00000
Co38 Co 0.20757 0.36052 0.84705 1.00000
Co39 Co 0.51347 0.36052 0.15295 1.00000
Co40 Co 0.11052 0.45757 0.34705 1.00000
Co41 Co 0.37500 0.62500 0.25000 1.00000
Co42 Co 0.87500 0.62500 0.25000 1.00000
Co43 Co 0.37500 0.62500 0.75000 1.00000
Co44 Co 0.37500 0.12500 0.75000 1.00000
