Navigation

HEAS Data Platform · Materials Science Database

PmTl6F8

Alexandria ALEX

Alex-ID: agm072961444 · Space group: R-3 (#148)

Basic Information

Formula
PmTl6F8
Alex-ID
agm072961444
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
339.27
ų
Cell a
7.0535
Å
Cell b
7.0535
Å
Cell c
7.0535
Å
α angle
98.11
°
β angle
98.11
°
γ angle
98.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmTl6F8
Pm
1.00 · 6.7%
Tl
6.00 · 40.0%
F
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1301
eV/atom
Formation energy
-2.3854
eV/atom
Corrected total energy
-66.0942
eV
Raw total energy
-66.0942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Pm3TlF10 TlF Tl

Computed at

2024-10-06 03:04:16.547295

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: agm072961444).

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 agm072961444
data_agm072961444
_cell_length_a     7.05347
_cell_length_b     7.05347
_cell_length_c     7.05347
_cell_angle_alpha  98.10863
_cell_angle_beta   98.10863
_cell_angle_gamma  98.10863
_cell_volume       339.27009
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.41700 0.86291 0.66686 1.00000
  Tl2 Tl 0.86291 0.66686 0.41700 1.00000
  Tl3 Tl 0.66686 0.41700 0.86291 1.00000
  Tl4 Tl 0.58300 0.13709 0.33314 1.00000
  Tl5 Tl 0.13709 0.33314 0.58300 1.00000
  Tl6 Tl 0.33314 0.58300 0.13709 1.00000
  F1 F 0.77172 0.77172 0.77172 1.00000
  F2 F 0.22828 0.22828 0.22828 1.00000
  F3 F 0.86736 0.16081 0.74265 1.00000
  F4 F 0.16081 0.74265 0.86736 1.00000
  F5 F 0.74265 0.86736 0.16081 1.00000
  F6 F 0.13264 0.83919 0.25735 1.00000
  F7 F 0.83919 0.25735 0.13264 1.00000
  F8 F 0.25735 0.13264 0.83919 1.00000
Get direct link