Ho8Ni17P14
Alexandria ALEXAlex-ID: agm017376499 · Space group: I4cm (#108)
Basic Information
Formula
Ho8Ni17P14
Alex-ID
agm017376499
Elements
3
Sites
78
Space group
I4cm (#108)
Crystal system
tetragonal
Volume
1,109.27
ų
Cell a
12.0405
Å
Cell b
12.0405
Å
Cell c
12.0405
Å
α angle
125.76
°
β angle
125.76
°
γ angle
80.29
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho8Ni17P14
Ho
16.00 · 20.5%
Ni
34.00 · 43.6%
P
28.00 · 35.9%
Energy & Stability
Energy above hull
0.0206
eV/atom
Formation energy
-1.0065
eV/atom
Corrected total energy
-499.8917
eV
Raw total energy
-499.8917
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.6602
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A8B14C17_0_spg108
Decomposition
Ho(NiP)2 Ho7Ni17P12 HoP
Computed at
2024-08-04 21:05:28.905435
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: agm017376499).
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 agm017376499
data_agm017376499
_cell_length_a 12.04051
_cell_length_b 12.04051
_cell_length_c 12.04051
_cell_angle_alpha 125.75632
_cell_angle_beta 125.75632
_cell_angle_gamma 80.28901
_cell_volume 1109.26693
_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 0.56241 0.58341 0.50000 1.00000
Ho2 Ho 0.08341 0.06241 0.50000 1.00000
Ho3 Ho 0.06241 0.56241 0.97901 1.00000
Ho4 Ho 0.58341 0.08341 0.02099 1.00000
Ho5 Ho 0.82791 0.82791 0.00000 1.00000
Ho6 Ho 0.32791 0.32791 0.00000 1.00000
Ho7 Ho 0.81944 0.31944 0.50000 1.00000
Ho8 Ho 0.31944 0.81944 0.50000 1.00000
Ho9 Ho 0.82285 0.56928 0.24574 1.00000
Ho10 Ho 0.32355 0.57712 0.75426 1.00000
Ho11 Ho 0.57712 0.82285 0.25357 1.00000
Ho12 Ho 0.82355 0.06928 0.74643 1.00000
Ho13 Ho 0.56928 0.32355 0.74643 1.00000
Ho14 Ho 0.32285 0.07712 0.25357 1.00000
Ho15 Ho 0.06928 0.32285 0.24574 1.00000
Ho16 Ho 0.07712 0.82355 0.75426 1.00000
Ni1 Ni 0.13999 0.86134 0.22398 1.00000
Ni2 Ni 0.63736 0.91602 0.77602 1.00000
Ni3 Ni 0.91602 0.13999 0.27866 1.00000
Ni4 Ni 0.13736 0.36134 0.72134 1.00000
Ni5 Ni 0.86134 0.63736 0.72134 1.00000
Ni6 Ni 0.63999 0.41602 0.27866 1.00000
Ni7 Ni 0.36134 0.63999 0.22398 1.00000
Ni8 Ni 0.41602 0.13736 0.77602 1.00000
Ni9 Ni 0.32287 0.57540 0.50000 1.00000
Ni10 Ni 0.07540 0.82287 0.50000 1.00000
Ni11 Ni 0.82287 0.32287 0.74747 1.00000
Ni12 Ni 0.57540 0.07540 0.25253 1.00000
Ni13 Ni 0.57113 0.83576 0.50000 1.00000
Ni14 Ni 0.33576 0.07113 0.50000 1.00000
Ni15 Ni 0.07113 0.57113 0.73537 1.00000
Ni16 Ni 0.83576 0.33576 0.26463 1.00000
Ni17 Ni 0.24026 0.27483 0.50000 1.00000
Ni18 Ni 0.77483 0.74026 0.50000 1.00000
Ni19 Ni 0.74026 0.24026 0.96542 1.00000
Ni20 Ni 0.27483 0.77483 0.03458 1.00000
Ni21 Ni 0.81918 0.57089 0.99274 1.00000
Ni22 Ni 0.57815 0.82644 0.00726 1.00000
Ni23 Ni 0.82644 0.81918 0.24829 1.00000
Ni24 Ni 0.07815 0.07089 0.75171 1.00000
Ni25 Ni 0.57089 0.57815 0.75171 1.00000
Ni26 Ni 0.31918 0.32644 0.24829 1.00000
Ni27 Ni 0.07089 0.31918 0.99274 1.00000
Ni28 Ni 0.32644 0.07815 0.00726 1.00000
Ni29 Ni 0.82550 0.06668 0.50000 1.00000
Ni30 Ni 0.56668 0.32550 0.50000 1.00000
Ni31 Ni 0.32550 0.82550 0.75882 1.00000
Ni32 Ni 0.06668 0.56668 0.24118 1.00000
Ni33 Ni 0.99835 0.99835 0.00000 1.00000
Ni34 Ni 0.49835 0.49835 0.00000 1.00000
P1 P 0.75941 0.51666 0.74342 1.00000
P2 P 0.77323 0.01599 0.25658 1.00000
P3 P 0.01599 0.75941 0.24276 1.00000
P4 P 0.27323 0.01666 0.75724 1.00000
P5 P 0.51666 0.77323 0.75724 1.00000
P6 P 0.25941 0.51599 0.24276 1.00000
P7 P 0.01666 0.25941 0.74342 1.00000
P8 P 0.51599 0.27323 0.25658 1.00000
P9 P 0.06440 0.79540 0.96634 1.00000
P10 P 0.82905 0.09806 0.03366 1.00000
P11 P 0.09806 0.06440 0.26900 1.00000
P12 P 0.32905 0.29540 0.73100 1.00000
P13 P 0.79540 0.82905 0.73100 1.00000
P14 P 0.56440 0.59806 0.26900 1.00000
P15 P 0.29540 0.56440 0.96634 1.00000
P16 P 0.59806 0.32905 0.03366 1.00000
P17 P 0.62756 0.62756 0.00000 1.00000
P18 P 0.12756 0.12756 0.00000 1.00000
P19 P 0.04936 0.37255 0.50000 1.00000
P20 P 0.87255 0.54936 0.50000 1.00000
P21 P 0.54936 0.04936 0.67680 1.00000
P22 P 0.37255 0.87255 0.32320 1.00000
P23 P 0.63385 0.13385 0.50000 1.00000
P24 P 0.13385 0.63385 0.50000 1.00000
P25 P 0.37674 0.38432 0.50000 1.00000
P26 P 0.88432 0.87674 0.50000 1.00000
P27 P 0.87674 0.37674 0.99242 1.00000
P28 P 0.38432 0.88432 0.00758 1.00000
