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Sc3Tl2NiF12

Alexandria ALEX

Alex-ID: agm004497155 · Space group: R-3m (#166)

Basic Information

Formula
Sc3Tl2NiF12
Alex-ID
agm004497155
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
321.74
ų
Cell a
7.5903
Å
Cell b
7.5903
Å
Cell c
7.5903
Å
α angle
61.81
°
β angle
61.81
°
γ angle
61.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sc3Tl2NiF12
Sc
3.00 · 16.7%
Tl
2.00 · 11.1%
Ni
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1366
eV/atom
Formation energy
-3.3811
eV/atom
Corrected total energy
-107.4178
eV
Raw total energy
-105.2538
eV

Electronic Structure

Indirect band gap
0.3849
eV
Direct band gap
0.4179
eV
DOS at Fermi level
0.1119
Total magnetisation
2.9533
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

ScTlF4 ScF3 Ni NiF2

Computed at

2022-06-20 02:31:20.454053

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: agm004497155).

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 agm004497155
data_agm004497155
_cell_length_a     7.59033
_cell_length_b     7.59033
_cell_length_c     7.59033
_cell_angle_alpha  61.80812
_cell_angle_beta   61.80812
_cell_angle_gamma  61.80812
_cell_volume       321.74260
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Sc2 Sc 0.00000 0.50000 0.00000 1.00000
  Sc3 Sc 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.59739 0.59739 0.59739 1.00000
  Tl2 Tl 0.40261 0.40261 0.40261 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.31242 0.31242 0.94015 1.00000
  F2 F 0.93984 0.93984 0.30946 1.00000
  F3 F 0.30946 0.93984 0.93984 1.00000
  F4 F 0.94015 0.31242 0.31242 1.00000
  F5 F 0.93984 0.30946 0.93984 1.00000
  F6 F 0.31242 0.94015 0.31242 1.00000
  F7 F 0.68758 0.68758 0.05985 1.00000
  F8 F 0.06016 0.06016 0.69054 1.00000
  F9 F 0.69054 0.06016 0.06016 1.00000
  F10 F 0.05985 0.68758 0.68758 1.00000
  F11 F 0.06016 0.69054 0.06016 1.00000
  F12 F 0.68758 0.05985 0.68758 1.00000
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