Zr3TlF15
Alexandria ALEXAlex-ID: agm005237747 · Space group: P1 (#1)
Basic Information
Formula
Zr3TlF15
Alex-ID
agm005237747
Elements
3
Sites
76
Space group
P1 (#1)
Crystal system
triclinic
Volume
1,014.14
ų
Cell a
8.1052
Å
Cell b
8.1180
Å
Cell c
16.2438
Å
α angle
100.06
°
β angle
99.90
°
γ angle
99.86
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Zr3TlF15
Zr
12.00 · 15.8%
Tl
4.00 · 5.3%
F
60.00 · 78.9%
Energy & Stability
Energy above hull
0.0037
eV/atom
Formation energy
-3.6242
eV/atom
Corrected total energy
-472.7137
eV
Raw total energy
-472.7137
eV
Electronic Structure
Indirect band gap
3.6058
eV
Direct band gap
3.6084
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2935
μB
Additional Information
Prototype ID
AB3C15_3_spg2
Decomposition
TlF3 ZrF4
Computed at
2023-01-19 14:04:02.812748
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: agm005237747).
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 agm005237747
data_agm005237747
_cell_length_a 8.10520
_cell_length_b 8.11805
_cell_length_c 16.24376
_cell_angle_alpha 100.05934
_cell_angle_beta 99.89953
_cell_angle_gamma 99.86344
_cell_volume 1014.13600
_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
Zr1 Zr 0.24704 0.68090 0.90997 1.00000
Zr2 Zr 0.17913 0.75150 0.65988 1.00000
Zr3 Zr 0.32479 0.18129 0.87206 1.00000
Zr4 Zr 0.25278 0.67787 0.41087 1.00000
Zr5 Zr 0.17537 0.75144 0.16220 1.00000
Zr6 Zr 0.32147 0.17539 0.37673 1.00000
Zr7 Zr 0.25191 0.24872 0.12527 1.00000
Zr8 Zr 0.67916 0.82113 0.62534 1.00000
Zr9 Zr 0.81982 0.24939 0.83930 1.00000
Zr10 Zr 0.74906 0.32099 0.58998 1.00000
Zr11 Zr 0.67805 0.81809 0.12364 1.00000
Zr12 Zr 0.82274 0.25266 0.34093 1.00000
Tl1 Tl 0.24836 0.25144 0.62501 1.00000
Tl2 Tl 0.74653 0.74749 0.87434 1.00000
Tl3 Tl 0.75374 0.75066 0.37674 1.00000
Tl4 Tl 0.75054 0.32159 0.08772 1.00000
F1 F 0.02693 0.79532 0.89724 1.00000
F2 F 0.03130 0.47289 0.87101 1.00000
F3 F 0.05412 0.15902 0.84405 1.00000
F4 F 0.03285 0.78965 0.39250 1.00000
F5 F 0.16806 0.66422 0.77530 1.00000
F6 F 0.24785 0.97167 0.76408 1.00000
F7 F 0.03707 0.46711 0.37828 1.00000
F8 F 0.22566 0.21255 0.99623 1.00000
F9 F 0.20862 0.97233 0.60327 1.00000
F10 F 0.32592 0.95119 0.91828 1.00000
F11 F 0.15749 0.67155 0.52543 1.00000
F12 F 0.05314 0.15695 0.33404 1.00000
F13 F 0.33430 0.44813 0.91701 1.00000
F14 F 0.17638 0.64967 0.27447 1.00000
F15 F 0.28239 0.29648 0.76475 1.00000
F16 F 0.29178 0.53131 0.64521 1.00000
F17 F 0.25090 0.96106 0.26984 1.00000
F18 F 0.20891 0.21590 0.48525 1.00000
F19 F 0.22525 0.98755 0.11224 1.00000
F20 F 0.33152 0.94967 0.42508 1.00000
F21 F 0.15811 0.68071 0.02835 1.00000
F22 F 0.46602 0.70451 0.85330 1.00000
F23 F 0.44945 0.83338 0.67143 1.00000
F24 F 0.34633 0.44449 0.40734 1.00000
F25 F 0.28375 0.27478 0.25539 1.00000
F26 F 0.27530 0.50700 0.13994 1.00000
F27 F 0.46697 0.74340 0.51641 1.00000
F28 F 0.53381 0.25139 0.97266 1.00000
F29 F 0.47471 0.71557 0.35547 1.00000
F30 F 0.54790 0.16964 0.81857 1.00000
F31 F 0.44420 0.81217 0.17136 1.00000
F32 F 0.52722 0.29349 0.64562 1.00000
F33 F 0.46250 0.75616 0.01464 1.00000
F34 F 0.53232 0.24959 0.48416 1.00000
F35 F 0.70686 0.46885 0.85764 1.00000
F36 F 0.70753 0.70741 0.73505 1.00000
F37 F 0.65973 0.55176 0.58443 1.00000
F38 F 0.54933 0.17367 0.32922 1.00000
F39 F 0.50807 0.27186 0.14384 1.00000
F40 F 0.86816 0.32699 0.97149 1.00000
F41 F 0.66612 0.05109 0.57954 1.00000
F42 F 0.77513 0.02500 0.89346 1.00000
F43 F 0.79362 0.79502 0.51582 1.00000
F44 F 0.75954 0.03208 0.73338 1.00000
F45 F 0.71005 0.47343 0.35878 1.00000
F46 F 0.72628 0.71783 0.23768 1.00000
F47 F 0.82766 0.34330 0.72437 1.00000
F48 F 0.63039 0.55340 0.08816 1.00000
F49 F 0.94867 0.84009 0.66498 1.00000
F50 F 0.84326 0.32862 0.47566 1.00000
F51 F 0.67451 0.03899 0.07572 1.00000
F52 F 0.79029 0.02920 0.39406 1.00000
F53 F 0.78732 0.77075 0.01310 1.00000
F54 F 0.96842 0.53144 0.62506 1.00000
F55 F 0.74205 0.03410 0.23297 1.00000
F56 F 0.83163 0.34456 0.23020 1.00000
F57 F 0.96905 0.20704 0.60556 1.00000
F58 F 0.95389 0.85966 0.16269 1.00000
F59 F 0.96674 0.55106 0.12648 1.00000
F60 F 0.99618 0.21172 0.11254 1.00000
