Ho21Fe8Sb7C12
Alexandria ALEXAlex-ID: agm019295348 · Space group: Fm-3m (#225)
Basic Information
Formula
Ho21Fe8Sb7C12
Alex-ID
agm019295348
Elements
4
Sites
48
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
933.09
ų
Cell a
10.9685
Å
Cell b
10.9685
Å
Cell c
10.9685
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho21Fe8Sb7C12
Ho
21.00 · 43.8%
Fe
8.00 · 16.7%
Sb
7.00 · 14.6%
C
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.6760
eV/atom
Corrected total energy
-335.8395
eV
Raw total energy
-335.8395
eV
Electronic Structure
Indirect band gap
0.0570
eV
Direct band gap
0.0931
eV
DOS at Fermi level
24.7753
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
A7B8C12D21_0_spg225
Decomposition
Ho21Fe8Sb7C12
Computed at
2024-08-25 15:02:39.040534
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: agm019295348).
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 agm019295348
data_agm019295348
_cell_length_a 10.96846
_cell_length_b 10.96846
_cell_length_c 10.96846
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 933.08733
_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 0.33956 0.66044 1.00000
Ho2 Ho 0.33956 0.00000 0.00000 1.00000
Ho3 Ho 0.00000 0.00000 0.66044 1.00000
Ho4 Ho 0.08601 0.63800 0.63800 1.00000
Ho5 Ho 0.33956 0.66044 0.00000 1.00000
Ho6 Ho 0.00000 0.33956 0.00000 1.00000
Ho7 Ho 0.36200 0.36200 0.36200 1.00000
Ho8 Ho 0.36200 0.36200 0.91399 1.00000
Ho9 Ho 0.00000 0.66044 0.00000 1.00000
Ho10 Ho 0.00000 0.66044 0.33956 1.00000
Ho11 Ho 0.66044 0.33956 0.00000 1.00000
Ho12 Ho 0.66044 0.00000 0.33956 1.00000
Ho13 Ho 0.66044 0.00000 0.00000 1.00000
Ho14 Ho 0.00000 0.00000 0.33956 1.00000
Ho15 Ho 0.36200 0.91399 0.36200 1.00000
Ho16 Ho 0.63800 0.08601 0.63800 1.00000
Ho17 Ho 0.91399 0.36200 0.36200 1.00000
Ho18 Ho 0.33956 0.00000 0.66044 1.00000
Ho19 Ho 0.63800 0.63800 0.63800 1.00000
Ho20 Ho 0.63800 0.63800 0.08601 1.00000
Ho21 Ho 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.19188 0.42437 0.19188 1.00000
Fe2 Fe 0.80812 0.80812 0.57563 1.00000
Fe3 Fe 0.57563 0.80812 0.80812 1.00000
Fe4 Fe 0.42437 0.19188 0.19188 1.00000
Fe5 Fe 0.80812 0.80812 0.80812 1.00000
Fe6 Fe 0.19188 0.19188 0.19188 1.00000
Fe7 Fe 0.19188 0.19188 0.42437 1.00000
Fe8 Fe 0.80812 0.57563 0.80812 1.00000
Sb1 Sb 0.70821 0.70821 0.29179 1.00000
Sb2 Sb 0.70821 0.29179 0.70821 1.00000
Sb3 Sb 0.29179 0.29179 0.70821 1.00000
Sb4 Sb 0.29179 0.70821 0.29179 1.00000
Sb5 Sb 0.29179 0.70821 0.70821 1.00000
Sb6 Sb 0.70821 0.29179 0.29179 1.00000
Sb7 Sb 0.00000 0.00000 0.00000 1.00000
C1 C 0.60290 0.60290 0.89710 1.00000
C2 C 0.89710 0.60290 0.89710 1.00000
C3 C 0.39710 0.10290 0.39710 1.00000
C4 C 0.10290 0.39710 0.10290 1.00000
C5 C 0.10290 0.10290 0.39710 1.00000
C6 C 0.60290 0.89710 0.60290 1.00000
C7 C 0.89710 0.60290 0.60290 1.00000
C8 C 0.60290 0.89710 0.89710 1.00000
C9 C 0.89710 0.89710 0.60290 1.00000
C10 C 0.39710 0.39710 0.10290 1.00000
C11 C 0.10290 0.39710 0.39710 1.00000
C12 C 0.39710 0.10290 0.10290 1.00000
