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PrTl2Ni3F12

Alexandria ALEX

Alex-ID: agm004497183 · Space group: R-3m (#166)

Basic Information

Formula
PrTl2Ni3F12
Alex-ID
agm004497183
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
254.21
ų
Cell a
6.7801
Å
Cell b
6.7801
Å
Cell c
6.7801
Å
α angle
67.17
°
β angle
67.17
°
γ angle
67.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrTl2Ni3F12
Pr
1.00 · 5.6%
Tl
2.00 · 11.1%
Ni
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-2.5627
eV/atom
Corrected total energy
-90.0442
eV
Raw total energy
-83.5522
eV

Electronic Structure

Indirect band gap
0.1257
eV
Direct band gap
0.2036
eV
DOS at Fermi level
3.5021
Total magnetisation
5.0178
μB

Additional Information

Prototype ID

AB2C3D12_102_spg166

Decomposition

Tl3F5 Tl2Ni3F8 PrF3 NiF2

Computed at

2022-06-20 01:08:11.858432

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: agm004497183).

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 agm004497183
data_agm004497183
_cell_length_a     6.78011
_cell_length_b     6.78011
_cell_length_c     6.78011
_cell_angle_alpha  67.17010
_cell_angle_beta   67.17010
_cell_angle_gamma  67.17010
_cell_volume       254.20518
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.60689 0.60689 0.60689 1.00000
  Tl2 Tl 0.39311 0.39311 0.39311 1.00000
  Ni1 Ni 0.50000 0.00000 0.00000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  F1 F 0.25328 0.25328 0.89050 1.00000
  F2 F 0.84855 0.84855 0.42455 1.00000
  F3 F 0.42455 0.84855 0.84855 1.00000
  F4 F 0.89050 0.25328 0.25328 1.00000
  F5 F 0.84855 0.42455 0.84855 1.00000
  F6 F 0.25328 0.89050 0.25328 1.00000
  F7 F 0.74672 0.74672 0.10950 1.00000
  F8 F 0.15145 0.15145 0.57545 1.00000
  F9 F 0.57545 0.15145 0.15145 1.00000
  F10 F 0.10950 0.74672 0.74672 1.00000
  F11 F 0.15145 0.57545 0.15145 1.00000
  F12 F 0.74672 0.10950 0.74672 1.00000
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