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BaTl2Pd3F12

Alexandria ALEX

Alex-ID: agm030631448 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
BaTl2Pd3F12
Alex-ID
agm030631448
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
324.57
ų
Cell a
7.3460
Å
Cell b
7.3460
Å
Cell c
7.3365
Å
α angle
67.48
°
β angle
112.52
°
γ angle
112.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaTl2Pd3F12
Ba
1.00 · 5.6%
Tl
2.00 · 11.1%
Pd
3.00 · 16.7%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.1636
eV/atom
Corrected total energy
-78.2253
eV
Raw total energy
-78.2253
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1344
eV
DOS at Fermi level
3.2849
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

BaTl2Pd3F12

Computed at

2025-03-11 04:22:00

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: agm030631448).

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 agm030631448
data_agm030631448
_cell_length_a     7.34597
_cell_length_b     7.34597
_cell_length_c     7.33647
_cell_angle_alpha  67.48392
_cell_angle_beta   112.51608
_cell_angle_gamma  112.54786
_cell_volume       324.57425
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.37847 0.62153 0.61992 1.00000
  Tl2 Tl 0.62153 0.37847 0.38008 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  F1 F 0.73901 0.26099 0.90882 1.00000
  F2 F 0.13898 0.86102 0.42842 1.00000
  F3 F 0.57151 0.86191 0.85987 1.00000
  F4 F 0.09135 0.26066 0.26050 1.00000
  F5 F 0.13809 0.42849 0.85987 1.00000
  F6 F 0.73934 0.90865 0.26050 1.00000
  F7 F 0.26099 0.73901 0.09118 1.00000
  F8 F 0.86102 0.13898 0.57158 1.00000
  F9 F 0.42849 0.13809 0.14013 1.00000
  F10 F 0.90865 0.73934 0.73950 1.00000
  F11 F 0.86191 0.57151 0.14013 1.00000
  F12 F 0.26066 0.09135 0.73950 1.00000
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