Ho21(Al2Cr5)2
Alexandria ALEXAlex-ID: agm008523488 · Space group: I4/mcm (#140)
Basic Information
Formula
Ho21(Al2Cr5)2
Alex-ID
agm008523488
Elements
3
Sites
70
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
1,724.61
ų
Cell a
15.1555
Å
Cell b
15.1555
Å
Cell c
15.1555
Å
α angle
134.83
°
β angle
134.83
°
γ angle
65.80
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho21(Al2Cr5)2
Ho
42.00 · 60.0%
Al
8.00 · 11.4%
Cr
20.00 · 28.6%
Energy & Stability
Energy above hull
0.2604
eV/atom
Formation energy
0.1597
eV/atom
Corrected total energy
-403.5518
eV
Raw total energy
-403.5518
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
73.9947
Total magnetisation
45.7182
μB
Additional Information
Prototype ID
A4B10C21_1_spg140
Decomposition
Ho2Al Ho Cr
Computed at
2024-07-02 04:33:59.128220
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: agm008523488).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm008523488
data_agm008523488
_cell_length_a 15.15552
_cell_length_b 15.15552
_cell_length_c 15.15552
_cell_angle_alpha 134.82739
_cell_angle_beta 134.82739
_cell_angle_gamma 65.79851
_cell_volume 1724.60631
_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 0.22466 0.51107 0.13013 1.00000
Ho2 Ho 0.77534 0.48893 0.86987 1.00000
Ho3 Ho 0.38094 0.09453 0.86987 1.00000
Ho4 Ho 0.09453 0.22466 0.71359 1.00000
Ho5 Ho 0.11906 0.98893 0.71359 1.00000
Ho6 Ho 0.61906 0.90547 0.13013 1.00000
Ho7 Ho 0.90547 0.77534 0.28641 1.00000
Ho8 Ho 0.88094 0.01107 0.28641 1.00000
Ho9 Ho 0.51107 0.38094 0.28641 1.00000
Ho10 Ho 0.27534 0.40547 0.28641 1.00000
Ho11 Ho 0.48893 0.61906 0.71359 1.00000
Ho12 Ho 0.72466 0.59453 0.71359 1.00000
Ho13 Ho 0.98893 0.27534 0.86987 1.00000
Ho14 Ho 0.01107 0.72466 0.13013 1.00000
Ho15 Ho 0.40547 0.11906 0.13013 1.00000
Ho16 Ho 0.59453 0.88094 0.86987 1.00000
Ho17 Ho 0.88929 0.38929 0.50000 1.00000
Ho18 Ho 0.11071 0.61071 0.50000 1.00000
Ho19 Ho 0.38929 0.88929 0.50000 1.00000
Ho20 Ho 0.61071 0.11071 0.50000 1.00000
Ho21 Ho 0.82742 0.67258 0.50000 1.00000
Ho22 Ho 0.17258 0.32742 0.50000 1.00000
Ho23 Ho 0.32742 0.82742 0.15483 1.00000
Ho24 Ho 0.67258 0.17258 0.84517 1.00000
Ho25 Ho 0.21920 0.49105 0.85264 1.00000
Ho26 Ho 0.78080 0.50895 0.14736 1.00000
Ho27 Ho 0.63841 0.36656 0.14736 1.00000
Ho28 Ho 0.36656 0.21920 0.72815 1.00000
Ho29 Ho 0.86159 0.00895 0.72815 1.00000
Ho30 Ho 0.36159 0.63344 0.85264 1.00000
Ho31 Ho 0.63344 0.78080 0.27185 1.00000
Ho32 Ho 0.13841 0.99105 0.27185 1.00000
Ho33 Ho 0.49105 0.63841 0.27185 1.00000
Ho34 Ho 0.28080 0.13344 0.27185 1.00000
Ho35 Ho 0.50895 0.36159 0.72815 1.00000
Ho36 Ho 0.71920 0.86656 0.72815 1.00000
Ho37 Ho 0.00895 0.28080 0.14736 1.00000
Ho38 Ho 0.99105 0.71920 0.85264 1.00000
Ho39 Ho 0.13344 0.86159 0.85264 1.00000
Ho40 Ho 0.86656 0.13841 0.14736 1.00000
Ho41 Ho 0.75000 0.25000 0.50000 1.00000
Ho42 Ho 0.25000 0.75000 0.50000 1.00000
Al1 Al 0.15862 0.97825 0.50000 1.00000
Al2 Al 0.84138 0.02175 0.50000 1.00000
Al3 Al 0.47825 0.65862 0.50000 1.00000
Al4 Al 0.65862 0.15862 0.18037 1.00000
Al5 Al 0.02175 0.52175 0.18037 1.00000
Al6 Al 0.52175 0.34138 0.50000 1.00000
Al7 Al 0.34138 0.84138 0.81963 1.00000
Al8 Al 0.97825 0.47825 0.81963 1.00000
Cr1 Cr 0.69274 0.58268 0.50000 1.00000
Cr2 Cr 0.30726 0.41732 0.50000 1.00000
Cr3 Cr 0.08268 0.19274 0.50000 1.00000
Cr4 Cr 0.19274 0.69274 0.11006 1.00000
Cr5 Cr 0.41732 0.91732 0.11006 1.00000
Cr6 Cr 0.91732 0.80726 0.50000 1.00000
Cr7 Cr 0.80726 0.30726 0.88994 1.00000
Cr8 Cr 0.58268 0.08268 0.88994 1.00000
Cr9 Cr 0.41676 0.08324 0.50000 1.00000
Cr10 Cr 0.58324 0.91676 0.50000 1.00000
Cr11 Cr 0.91676 0.41676 0.33353 1.00000
Cr12 Cr 0.08324 0.58324 0.66647 1.00000
Cr13 Cr 0.50000 0.50000 0.00000 1.00000
Cr14 Cr 0.00000 0.00000 0.00000 1.00000
Cr15 Cr 0.36788 0.36788 0.00000 1.00000
Cr16 Cr 0.63212 0.63212 0.00000 1.00000
Cr17 Cr 0.13212 0.13212 0.00000 1.00000
Cr18 Cr 0.86788 0.86788 0.00000 1.00000
Cr19 Cr 0.25000 0.25000 0.00000 1.00000
Cr20 Cr 0.75000 0.75000 0.00000 1.00000
