LiThF5
Alexandria ALEXAlex-ID: agm005262878 · Space group: I4_1/a (#88)
Basic Information
Formula
LiThF5
Alex-ID
agm005262878
Elements
3
Sites
56
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
773.70
ų
Cell a
11.2653
Å
Cell b
11.2653
Å
Cell c
11.2653
Å
α angle
95.05
°
β angle
95.05
°
γ angle
145.48
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
LiThF5
Li
8.00 · 14.3%
Th
8.00 · 14.3%
F
40.00 · 71.4%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-4.1427
eV/atom
Corrected total energy
-363.5024
eV
Raw total energy
-363.5024
eV
Electronic Structure
Indirect band gap
6.5511
eV
Direct band gap
6.5862
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0003
μB
Additional Information
Prototype ID
ABC5_92_spg88
Decomposition
LiThF5
Computed at
2022-12-17 10:12:27.666157
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: agm005262878).
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 agm005262878
data_agm005262878
_cell_length_a 11.26526
_cell_length_b 11.26526
_cell_length_c 11.26526
_cell_angle_alpha 95.05092
_cell_angle_beta 95.05092
_cell_angle_gamma 145.47895
_cell_volume 773.69797
_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
Li1 Li 0.28880 0.43458 0.01702 1.00000
Li2 Li 0.41756 0.27178 0.98298 1.00000
Li3 Li 0.83244 0.47822 0.51702 1.00000
Li4 Li 0.96120 0.31542 0.48298 1.00000
Li5 Li 0.72822 0.71120 0.14578 1.00000
Li6 Li 0.56542 0.58244 0.85422 1.00000
Li7 Li 0.68458 0.16756 0.64578 1.00000
Li8 Li 0.52178 0.03880 0.35422 1.00000
Th1 Th 0.43464 0.67966 0.36723 1.00000
Th2 Th 0.31244 0.06741 0.63277 1.00000
Th3 Th 0.93756 0.68259 0.86723 1.00000
Th4 Th 0.81536 0.07034 0.13277 1.00000
Th5 Th 0.93259 0.56536 0.24503 1.00000
Th6 Th 0.32034 0.68756 0.75497 1.00000
Th7 Th 0.92966 0.06244 0.74503 1.00000
Th8 Th 0.31741 0.18464 0.25497 1.00000
F1 F 0.70173 0.83674 0.27651 1.00000
F2 F 0.56023 0.42521 0.72349 1.00000
F3 F 0.68977 0.32479 0.77651 1.00000
F4 F 0.54827 0.91326 0.22349 1.00000
F5 F 0.57479 0.29827 0.13502 1.00000
F6 F 0.16326 0.43977 0.86498 1.00000
F7 F 0.08674 0.31023 0.63502 1.00000
F8 F 0.67521 0.45173 0.36498 1.00000
F9 F 0.39776 0.44319 0.36068 1.00000
F10 F 0.08251 0.03709 0.63932 1.00000
F11 F 0.16749 0.71291 0.86068 1.00000
F12 F 0.85224 0.30681 0.13932 1.00000
F13 F 0.96291 0.60224 0.04543 1.00000
F14 F 0.55681 0.91749 0.95457 1.00000
F15 F 0.69319 0.83251 0.54543 1.00000
F16 F 0.28709 0.14776 0.45457 1.00000
F17 F 0.65542 0.02635 0.46972 1.00000
F18 F 0.55663 0.18570 0.53028 1.00000
F19 F 0.69337 0.56430 0.96972 1.00000
F20 F 0.59458 0.72365 0.03028 1.00000
F21 F 0.81430 0.34458 0.37093 1.00000
F22 F 0.97365 0.44337 0.62907 1.00000
F23 F 0.27635 0.30663 0.87093 1.00000
F24 F 0.43570 0.40542 0.12907 1.00000
F25 F 0.21209 0.44758 0.16030 1.00000
F26 F 0.28728 0.05180 0.83970 1.00000
F27 F 0.96272 0.69820 0.66030 1.00000
F28 F 0.03791 0.30242 0.33970 1.00000
F29 F 0.94820 0.78791 0.23549 1.00000
F30 F 0.55242 0.71272 0.76451 1.00000
F31 F 0.69758 0.03728 0.73549 1.00000
F32 F 0.30180 0.96209 0.26451 1.00000
F33 F 0.30710 0.63256 0.54107 1.00000
F34 F 0.09149 0.76603 0.45893 1.00000
F35 F 0.15851 0.98397 0.04107 1.00000
F36 F 0.94290 0.11744 0.95893 1.00000
F37 F 0.23397 0.69290 0.32546 1.00000
F38 F 0.36744 0.90851 0.67454 1.00000
F39 F 0.88256 0.84149 0.82546 1.00000
F40 F 0.01603 0.05710 0.17454 1.00000
