Ho14(TlNi)3
Alexandria ALEXAlex-ID: agm008229997 · Space group: P4_2/nmc (#137)
Basic Information
Formula
Ho14(TlNi)3
Alex-ID
agm008229997
Elements
3
Sites
80
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
2,131.35
ų
Cell a
9.5861
Å
Cell b
9.5861
Å
Cell c
23.1939
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho14(TlNi)3
Ho
56.00 · 70.0%
Tl
12.00 · 15.0%
Ni
12.00 · 15.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-0.3048
eV/atom
Corrected total energy
-378.5804
eV
Raw total energy
-378.5804
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
47.9916
Total magnetisation
0.0011
μB
Additional Information
Prototype ID
A3B3C14_2_spg137
Decomposition
Ho14(TlNi)3
Computed at
2025-02-08 05:59:07.806952
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: agm008229997).
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 agm008229997
data_agm008229997
_cell_length_a 9.58607
_cell_length_b 9.58607
_cell_length_c 23.19387
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2131.34923
_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 0.68691 0.21880 1.00000
Ho2 Ho 0.00000 0.81224 0.73181 1.00000
Ho3 Ho 0.00000 0.18776 0.73181 1.00000
Ho4 Ho 0.18396 0.68253 0.35470 1.00000
Ho5 Ho 0.31747 0.18396 0.64530 1.00000
Ho6 Ho 0.68726 0.68726 0.00000 1.00000
Ho7 Ho 0.18253 0.68396 0.85470 1.00000
Ho8 Ho 0.68396 0.18253 0.14530 1.00000
Ho9 Ho 0.50000 0.68776 0.76819 1.00000
Ho10 Ho 0.31309 0.00000 0.78120 1.00000
Ho11 Ho 0.50000 0.50000 0.89629 1.00000
Ho12 Ho 0.81604 0.31747 0.35470 1.00000
Ho13 Ho 0.50000 0.81309 0.28120 1.00000
Ho14 Ho 0.18726 0.18726 0.50000 1.00000
Ho15 Ho 0.50000 0.18691 0.28120 1.00000
Ho16 Ho 0.81274 0.18726 0.50000 1.00000
Ho17 Ho 0.68691 0.00000 0.78120 1.00000
Ho18 Ho 0.18691 0.50000 0.71880 1.00000
Ho19 Ho 0.79714 0.00000 0.94576 1.00000
Ho20 Ho 0.50000 0.00000 0.53729 1.00000
Ho21 Ho 0.68776 0.50000 0.23181 1.00000
Ho22 Ho 0.68253 0.81604 0.64530 1.00000
Ho23 Ho 0.18726 0.81274 0.50000 1.00000
Ho24 Ho 0.81224 0.00000 0.26819 1.00000
Ho25 Ho 0.29714 0.50000 0.55424 1.00000
Ho26 Ho 0.00000 0.00000 0.39629 1.00000
Ho27 Ho 0.70286 0.50000 0.55424 1.00000
Ho28 Ho 0.00000 0.00000 0.60371 1.00000
Ho29 Ho 0.81604 0.68253 0.35470 1.00000
Ho30 Ho 0.18396 0.31747 0.35470 1.00000
Ho31 Ho 0.31604 0.18253 0.14530 1.00000
Ho32 Ho 0.31274 0.31274 0.00000 1.00000
Ho33 Ho 0.50000 0.31224 0.76819 1.00000
Ho34 Ho 0.00000 0.50000 0.46271 1.00000
Ho35 Ho 0.18776 0.00000 0.26819 1.00000
Ho36 Ho 0.50000 0.29714 0.44576 1.00000
Ho37 Ho 0.81747 0.31604 0.85470 1.00000
Ho38 Ho 0.81309 0.50000 0.71880 1.00000
Ho39 Ho 0.68726 0.31274 0.00000 1.00000
Ho40 Ho 0.50000 0.50000 0.10371 1.00000
Ho41 Ho 0.31224 0.50000 0.23181 1.00000
Ho42 Ho 0.18253 0.31604 0.85470 1.00000
Ho43 Ho 0.00000 0.31309 0.21880 1.00000
Ho44 Ho 0.20286 0.00000 0.94576 1.00000
Ho45 Ho 0.31747 0.81604 0.64530 1.00000
Ho46 Ho 0.00000 0.50000 0.96271 1.00000
Ho47 Ho 0.31274 0.68726 0.00000 1.00000
Ho48 Ho 0.00000 0.79714 0.05424 1.00000
Ho49 Ho 0.00000 0.20286 0.05424 1.00000
Ho50 Ho 0.81747 0.68396 0.85470 1.00000
Ho51 Ho 0.81274 0.81274 0.50000 1.00000
Ho52 Ho 0.31604 0.81747 0.14530 1.00000
Ho53 Ho 0.68253 0.18396 0.64530 1.00000
Ho54 Ho 0.50000 0.70286 0.44576 1.00000
Ho55 Ho 0.50000 0.00000 0.03729 1.00000
Ho56 Ho 0.68396 0.81747 0.14530 1.00000
Tl1 Tl 0.00000 0.33570 0.60475 1.00000
Tl2 Tl 0.50000 0.50000 0.34152 1.00000
Tl3 Tl 0.50000 0.16430 0.89525 1.00000
Tl4 Tl 0.33570 0.00000 0.39525 1.00000
Tl5 Tl 0.00000 0.00000 0.84152 1.00000
Tl6 Tl 0.16430 0.50000 0.10475 1.00000
Tl7 Tl 0.00000 0.00000 0.15848 1.00000
Tl8 Tl 0.66430 0.00000 0.39525 1.00000
Tl9 Tl 0.00000 0.66430 0.60475 1.00000
Tl10 Tl 0.50000 0.83570 0.89525 1.00000
Tl11 Tl 0.50000 0.50000 0.65848 1.00000
Tl12 Tl 0.83570 0.50000 0.10475 1.00000
Ni1 Ni 0.00000 0.50000 0.30395 1.00000
Ni2 Ni 0.00000 0.50000 0.80395 1.00000
Ni3 Ni 0.00000 0.78374 0.93995 1.00000
Ni4 Ni 0.21626 0.00000 0.06005 1.00000
Ni5 Ni 0.50000 0.28374 0.56005 1.00000
Ni6 Ni 0.71626 0.50000 0.43995 1.00000
Ni7 Ni 0.28374 0.50000 0.43995 1.00000
Ni8 Ni 0.00000 0.21626 0.93995 1.00000
Ni9 Ni 0.50000 0.00000 0.19605 1.00000
Ni10 Ni 0.50000 0.71626 0.56005 1.00000
Ni11 Ni 0.78374 0.00000 0.06005 1.00000
Ni12 Ni 0.50000 0.00000 0.69605 1.00000
