Ho6Fe30P19
Alexandria ALEXAlex-ID: agm009601993 · Space group: P-3 (#147)
Basic Information
Formula
Ho6Fe30P19
Alex-ID
agm009601993
Elements
3
Sites
55
Space group
P-3 (#147)
Crystal system
trigonal
Volume
669.31
ų
Cell a
14.6697
Å
Cell b
14.6697
Å
Cell c
3.5913
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho6Fe30P19
Ho
6.00 · 10.9%
Fe
30.00 · 54.5%
P
19.00 · 34.5%
Energy & Stability
Energy above hull
0.0244
eV/atom
Formation energy
-0.7360
eV/atom
Corrected total energy
-424.6216
eV
Raw total energy
-424.6216
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
50.4097
Total magnetisation
10.3280
μB
Additional Information
Prototype ID
A6B19C30_0_spg143
Decomposition
Ho(FeP)2 Ho2Fe12P7 FeP
Computed at
2024-09-25 03:25:19.014158
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: agm009601993).
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 agm009601993
data_agm009601993
_cell_length_a 14.66974
_cell_length_b 14.66974
_cell_length_c 3.59131
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 669.31208
_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 0.09706 0.70320 0.75108 1.00000
Ho2 Ho 0.60614 0.90294 0.75108 1.00000
Ho3 Ho 0.29680 0.39386 0.75108 1.00000
Ho4 Ho 0.90294 0.29680 0.24892 1.00000
Ho5 Ho 0.39386 0.09706 0.24892 1.00000
Ho6 Ho 0.70320 0.60614 0.24892 1.00000
Fe1 Fe 0.22283 0.94735 0.74750 1.00000
Fe2 Fe 0.72452 0.77717 0.74750 1.00000
Fe3 Fe 0.05265 0.27548 0.74750 1.00000
Fe4 Fe 0.77717 0.05265 0.25250 1.00000
Fe5 Fe 0.27548 0.22283 0.25250 1.00000
Fe6 Fe 0.94735 0.72452 0.25250 1.00000
Fe7 Fe 0.22750 0.57465 0.74993 1.00000
Fe8 Fe 0.34716 0.77250 0.74993 1.00000
Fe9 Fe 0.42535 0.65284 0.74993 1.00000
Fe10 Fe 0.77250 0.42535 0.25007 1.00000
Fe11 Fe 0.65284 0.22750 0.25007 1.00000
Fe12 Fe 0.57465 0.34716 0.25007 1.00000
Fe13 Fe 0.92500 0.46490 0.75013 1.00000
Fe14 Fe 0.53990 0.07500 0.75013 1.00000
Fe15 Fe 0.53510 0.46010 0.75013 1.00000
Fe16 Fe 0.07500 0.53510 0.24987 1.00000
Fe17 Fe 0.46010 0.92500 0.24987 1.00000
Fe18 Fe 0.46490 0.53990 0.24987 1.00000
Fe19 Fe 0.02760 0.87669 0.75760 1.00000
Fe20 Fe 0.84909 0.97240 0.75760 1.00000
Fe21 Fe 0.12331 0.15091 0.75760 1.00000
Fe22 Fe 0.97240 0.12331 0.24240 1.00000
Fe23 Fe 0.15091 0.02760 0.24240 1.00000
Fe24 Fe 0.87669 0.84909 0.24240 1.00000
Fe25 Fe 0.41533 0.26664 0.74983 1.00000
Fe26 Fe 0.85132 0.58467 0.74983 1.00000
Fe27 Fe 0.73336 0.14868 0.74983 1.00000
Fe28 Fe 0.58467 0.73336 0.25017 1.00000
Fe29 Fe 0.14868 0.41533 0.25017 1.00000
Fe30 Fe 0.26664 0.85132 0.25017 1.00000
P1 P 0.37351 0.93665 0.74965 1.00000
P2 P 0.56314 0.62649 0.74965 1.00000
P3 P 0.06335 0.43686 0.74965 1.00000
P4 P 0.62649 0.06335 0.25035 1.00000
P5 P 0.43686 0.37351 0.25035 1.00000
P6 P 0.93665 0.56314 0.25035 1.00000
P7 P 0.76765 0.31776 0.74991 1.00000
P8 P 0.55011 0.23235 0.74991 1.00000
P9 P 0.68224 0.44989 0.74991 1.00000
P10 P 0.23235 0.68224 0.25009 1.00000
P11 P 0.44989 0.76765 0.25009 1.00000
P12 P 0.31776 0.55011 0.25009 1.00000
P13 P 0.25484 0.11709 0.74761 1.00000
P14 P 0.86225 0.74516 0.74761 1.00000
P15 P 0.88291 0.13775 0.74761 1.00000
P16 P 0.74516 0.88291 0.25239 1.00000
P17 P 0.13775 0.25484 0.25239 1.00000
P18 P 0.11709 0.86225 0.25239 1.00000
P19 P 0.00000 0.00000 0.00000 1.00000
