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Tl2ZnCr3F12

Alexandria ALEX

Alex-ID: agm031761825 · Space group: R-3m (#166)

Basic Information

Formula
Tl2ZnCr3F12
Alex-ID
agm031761825
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
297.55
ų
Cell a
7.4282
Å
Cell b
7.4282
Å
Cell c
7.4470
Å
α angle
60.84
°
β angle
119.16
°
γ angle
118.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2ZnCr3F12
Tl
2.00 · 11.1%
Zn
1.00 · 5.6%
Cr
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-2.7413
eV/atom
Corrected total energy
-101.2717
eV
Raw total energy
-95.2327
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1117
eV
DOS at Fermi level
3.1668
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

AB2C3D12_95_spg166

Decomposition

TlCrF4 TlZnCrF6 CrF2

Computed at

2024-12-17 17:02:37

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: agm031761825).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm031761825
data_agm031761825
_cell_length_a     7.42823
_cell_length_b     7.42823
_cell_length_c     7.44701
_cell_angle_alpha  60.84050
_cell_angle_beta   119.15950
_cell_angle_gamma  118.46126
_cell_volume       297.55326
_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
  Tl1 Tl 0.34499 0.65501 0.66824 1.00000
  Tl2 Tl 0.65501 0.34499 0.33176 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.00000 0.50000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.50000 0.00000 0.00000 1.00000
  F1 F 0.05816 0.30964 0.31866 1.00000
  F2 F 0.67405 0.93050 0.92465 1.00000
  F3 F 0.06950 0.32595 0.92465 1.00000
  F4 F 0.69036 0.94184 0.31866 1.00000
  F5 F 0.07167 0.92833 0.32800 1.00000
  F6 F 0.68313 0.31687 0.94424 1.00000
  F7 F 0.94184 0.69036 0.68134 1.00000
  F8 F 0.32595 0.06950 0.07535 1.00000
  F9 F 0.93050 0.67405 0.07535 1.00000
  F10 F 0.30964 0.05816 0.68134 1.00000
  F11 F 0.92833 0.07167 0.67200 1.00000
  F12 F 0.31687 0.68313 0.05576 1.00000
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