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HEAS Data Platform · Materials Science Database

Li2PmTlF8

Alexandria ALEX

Alex-ID: agm004875644 · Space group: P-1 (#2)

Basic Information

Formula
Li2PmTlF8
Alex-ID
agm004875644
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
160.16
ų
Cell a
3.8573
Å
Cell b
5.5292
Å
Cell c
7.8780
Å
α angle
88.96
°
β angle
90.15
°
γ angle
72.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2PmTlF8
Li
2.00 · 16.7%
Pm
1.00 · 8.3%
Tl
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0449
eV/atom
Formation energy
-3.2380
eV/atom
Corrected total energy
-61.1653
eV
Raw total energy
-61.1653
eV

Electronic Structure

Indirect band gap
2.9002
eV
Direct band gap
3.1632
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_762_spg12

Decomposition

LiPmF4 LiTlF4

Computed at

2023-01-01 22:26:08.586775

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: agm004875644).

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 agm004875644
data_agm004875644
_cell_length_a     3.85733
_cell_length_b     5.52923
_cell_length_c     7.87797
_cell_angle_alpha  88.95973
_cell_angle_beta   90.14994
_cell_angle_gamma  72.44305
_cell_volume       160.16287
_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
  Li1 Li 0.67509 0.59589 0.76407 1.00000
  Li2 Li 0.32491 0.40411 0.23593 1.00000
  Pm1 Pm 0.00000 0.00000 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  F1 F 0.11788 0.76094 0.24875 1.00000
  F2 F 0.61346 0.75595 0.98695 1.00000
  F3 F 0.88400 0.25295 0.24052 1.00000
  F4 F 0.88212 0.23906 0.75125 1.00000
  F5 F 0.38654 0.24405 0.01305 1.00000
  F6 F 0.11600 0.74705 0.75948 1.00000
  F7 F 0.60984 0.75185 0.53004 1.00000
  F8 F 0.39016 0.24815 0.46996 1.00000
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