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LiTlMoF6

Alexandria ALEX

Alex-ID: agm005072005 · Space group: C2 (#5)

Alexandria Database API

Basic Information

Formula
LiTlMoF6
Alex-ID
agm005072005
Elements
4
Sites
9
Space group
C2 (#5)
Crystal system
monoclinic
Volume
158.25
ų
Cell a
5.5734
Å
Cell b
5.4601
Å
Cell c
6.0671
Å
α angle
89.83
°
β angle
89.38
°
γ angle
59.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiTlMoF6
Li
1.00 · 11.1%
Tl
1.00 · 11.1%
Mo
1.00 · 11.1%
F
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-2.7965
eV/atom
Corrected total energy
-48.8034
eV
Raw total energy
-45.2724
eV

Electronic Structure

Indirect band gap
2.3539
eV
Direct band gap
2.3590
eV
DOS at Fermi level
0.0000
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Tl2MoF6 Li2MoF6

Computed at

2022-12-16 19:25:55.471395

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: agm005072005).

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 agm005072005
data_agm005072005
_cell_length_a     5.57337
_cell_length_b     5.46007
_cell_length_c     6.06706
_cell_angle_alpha  89.82726
_cell_angle_beta   89.38310
_cell_angle_gamma  59.00193
_cell_volume       158.24923
_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 0.66945 0.65933 0.50013 1.00000
  Tl1 Tl 0.99188 0.02000 0.99981 1.00000
  Mo1 Mo 0.33096 0.33869 0.49994 1.00000
  F1 F 0.01130 0.36686 0.32058 1.00000
  F2 F 0.36791 0.01241 0.67999 1.00000
  F3 F 0.62095 0.36784 0.68006 1.00000
  F4 F 0.01119 0.61230 0.68812 1.00000
  F5 F 0.37600 0.61150 0.31262 1.00000
  F6 F 0.62012 0.01113 0.31866 1.00000
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