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LiTmF4

Alexandria ALEX

Alex-ID: agm002157693 · Space group: I4_1/a (#88)

Basic Information

Formula
LiTmF4
Alex-ID
agm002157693
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
142.92
ų
Cell a
5.1885
Å
Cell b
5.1950
Å
Cell c
6.4462
Å
α angle
113.69
°
β angle
113.67
°
γ angle
90.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTmF4
Tm
2.00 · 16.7%
Li
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-4.1025
eV/atom
Corrected total energy
-73.3655
eV
Raw total energy
-73.3655
eV

Electronic Structure

Indirect band gap
7.8034
eV
Direct band gap
7.8367
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

LiTmF4

Computed at

2018-06-13 14:49:47

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: agm002157693).

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 agm002157693
data_agm002157693
_cell_length_a     5.18853
_cell_length_b     5.19505
_cell_length_c     6.44620
_cell_angle_alpha  113.69359
_cell_angle_beta   113.66601
_cell_angle_gamma  90.14990
_cell_volume       142.91755
_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
  Tm1 Tm 0.12486 0.37487 0.24974 1.00000
  Tm2 Tm 0.87514 0.62513 0.75026 1.00000
  Li1 Li 0.37428 0.12424 0.74850 1.00000
  Li2 Li 0.62572 0.87576 0.25150 1.00000
  F1 F 0.46310 0.75861 0.58694 1.00000
  F2 F 0.25889 0.62507 0.08723 1.00000
  F3 F 0.87624 0.67171 0.41309 1.00000
  F4 F 0.82846 0.96209 0.08728 1.00000
  F5 F 0.53690 0.24139 0.41306 1.00000
  F6 F 0.12376 0.32829 0.58691 1.00000
  F7 F 0.17154 0.03791 0.91272 1.00000
  F8 F 0.74111 0.37493 0.91277 1.00000
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