Ho3TlF10
Alexandria ALEXAlex-ID: agm022591652 · Space group: P6_3mc (#186)
Basic Information
Formula
Ho3TlF10
Alex-ID
agm022591652
Elements
3
Sites
56
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
794.80
ų
Cell a
8.2518
Å
Cell b
8.2518
Å
Cell c
13.4781
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ho3TlF10
Ho
12.00 · 21.4%
Tl
4.00 · 7.1%
F
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-4.1631
eV/atom
Corrected total energy
-354.3634
eV
Raw total energy
-354.3634
eV
Electronic Structure
Indirect band gap
5.7135
eV
Direct band gap
5.7135
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB3C10_4_spg186
Decomposition
Ho3TlF10
Computed at
2024-12-08 08:42:06
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: agm022591652).
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 agm022591652
data_agm022591652
_cell_length_a 8.25180
_cell_length_b 8.25180
_cell_length_c 13.47813
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 794.79959
_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 0.65203 0.82601 0.77420 1.00000
Ho2 Ho 0.17399 0.82601 0.77420 1.00000
Ho3 Ho 0.34797 0.17399 0.27420 1.00000
Ho4 Ho 0.17399 0.34797 0.77420 1.00000
Ho5 Ho 0.82601 0.17399 0.27420 1.00000
Ho6 Ho 0.82601 0.65203 0.27420 1.00000
Ho7 Ho 0.98933 0.49467 0.51444 1.00000
Ho8 Ho 0.50533 0.49467 0.51444 1.00000
Ho9 Ho 0.01067 0.50533 0.01444 1.00000
Ho10 Ho 0.50533 0.01067 0.51444 1.00000
Ho11 Ho 0.49467 0.50533 0.01444 1.00000
Ho12 Ho 0.49467 0.98933 0.01444 1.00000
Tl1 Tl 0.66667 0.33333 0.76752 1.00000
Tl2 Tl 0.33333 0.66667 0.26752 1.00000
Tl3 Tl 0.00000 0.00000 0.52591 1.00000
Tl4 Tl 0.00000 0.00000 0.02591 1.00000
F1 F 0.63339 0.81670 0.95032 1.00000
F2 F 0.18330 0.81670 0.95032 1.00000
F3 F 0.36661 0.18330 0.45032 1.00000
F4 F 0.18330 0.36661 0.95032 1.00000
F5 F 0.81670 0.18330 0.45032 1.00000
F6 F 0.81670 0.63339 0.45032 1.00000
F7 F 0.66667 0.33333 0.55648 1.00000
F8 F 0.33333 0.66667 0.05648 1.00000
F9 F 0.66667 0.33333 0.22867 1.00000
F10 F 0.33333 0.66667 0.72867 1.00000
F11 F 0.44606 0.22303 0.97839 1.00000
F12 F 0.77697 0.22303 0.97839 1.00000
F13 F 0.55394 0.77697 0.47839 1.00000
F14 F 0.77697 0.55394 0.97839 1.00000
F15 F 0.22303 0.77697 0.47839 1.00000
F16 F 0.22303 0.44606 0.47839 1.00000
F17 F 0.21949 0.10974 0.80481 1.00000
F18 F 0.89026 0.10974 0.80481 1.00000
F19 F 0.78051 0.89026 0.30481 1.00000
F20 F 0.89026 0.78051 0.80481 1.00000
F21 F 0.10974 0.89026 0.30481 1.00000
F22 F 0.10974 0.21949 0.30481 1.00000
F23 F 0.33572 0.34202 0.64470 1.00000
F24 F 0.65798 0.99371 0.64470 1.00000
F25 F 0.66428 0.65798 0.14470 1.00000
F26 F 0.33572 0.99371 0.64470 1.00000
F27 F 0.00629 0.66428 0.64470 1.00000
F28 F 0.34202 0.00629 0.14470 1.00000
F29 F 0.65798 0.66428 0.64470 1.00000
F30 F 0.66428 0.00629 0.14470 1.00000
F31 F 0.99371 0.33572 0.14470 1.00000
F32 F 0.34202 0.33572 0.14470 1.00000
F33 F 0.00629 0.34202 0.64470 1.00000
F34 F 0.99371 0.65798 0.14470 1.00000
F35 F 0.04133 0.52066 0.84070 1.00000
F36 F 0.47934 0.52066 0.84070 1.00000
F37 F 0.95867 0.47934 0.34070 1.00000
F38 F 0.47934 0.95867 0.84070 1.00000
F39 F 0.52066 0.47934 0.34070 1.00000
F40 F 0.52066 0.04133 0.34070 1.00000
