Navigation

HEAS Data Platform · Materials Science Database

LiTlZnF4

Alexandria ALEX

Alex-ID: agm005052145 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
LiTlZnF4
Alex-ID
agm005052145
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
223.36
ų
Cell a
5.1880
Å
Cell b
5.7131
Å
Cell c
8.3424
Å
α angle
90.00
°
β angle
115.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlZnF4
Li
2.00 · 14.3%
Tl
2.00 · 14.3%
Zn
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
-2.5470
eV/atom
Corrected total energy
-58.1385
eV
Raw total energy
-58.1385
eV

Electronic Structure

Indirect band gap
4.2166
eV
Direct band gap
4.2988
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_516_spg11

Decomposition

Tl2Zn3F8 Tl2ZnF4 LiF

Computed at

2022-08-01 00:29:32.733258

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: agm005052145).

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 agm005052145
data_agm005052145
_cell_length_a     5.18804
_cell_length_b     5.71307
_cell_length_c     8.34242
_cell_angle_alpha  90.00000
_cell_angle_beta   115.39985
_cell_angle_gamma  90.00000
_cell_volume       223.36438
_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 0.87279 0.75000 0.51377 1.00000
  Li2 Li 0.12721 0.25000 0.48623 1.00000
  Tl1 Tl 0.55010 0.75000 0.86669 1.00000
  Tl2 Tl 0.44990 0.25000 0.13331 1.00000
  Zn1 Zn 0.18172 0.75000 0.30836 1.00000
  Zn2 Zn 0.81828 0.25000 0.69164 1.00000
  F1 F 0.07643 0.48999 0.67354 1.00000
  F2 F 0.92357 0.98999 0.32646 1.00000
  F3 F 0.92357 0.51001 0.32646 1.00000
  F4 F 0.07643 0.01001 0.67354 1.00000
  F5 F 0.25770 0.75000 0.10595 1.00000
  F6 F 0.74230 0.25000 0.89405 1.00000
  F7 F 0.52177 0.75000 0.53112 1.00000
  F8 F 0.47823 0.25000 0.46888 1.00000
Get direct link