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Tl5Mo2F12

Alexandria ALEX

Alex-ID: agm005647151 · Space group: P-1 (#2)

Basic Information

Formula
Tl5Mo2F12
Alex-ID
agm005647151
Elements
3
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
399.38
ų
Cell a
7.3260
Å
Cell b
10.7746
Å
Cell c
6.4087
Å
α angle
80.06
°
β angle
56.17
°
γ angle
71.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5Mo2F12
Tl
5.00 · 26.3%
Mo
2.00 · 10.5%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-2.4030
eV/atom
Corrected total energy
-96.1980
eV
Raw total energy
-89.1360
eV

Electronic Structure

Indirect band gap
0.1630
eV
Direct band gap
0.1630
eV
DOS at Fermi level
4.6666
Total magnetisation
5.0000
μB

Additional Information

Prototype ID

A2B5C12_356_spg2

Decomposition

Tl2MoF6 Tl3MoF6

Computed at

2023-06-27 14:29:41.649626

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: agm005647151).

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 agm005647151
data_agm005647151
_cell_length_a     7.32601
_cell_length_b     10.77460
_cell_length_c     6.40872
_cell_angle_alpha  80.05784
_cell_angle_beta   56.17092
_cell_angle_gamma  71.87739
_cell_volume       399.38169
_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
  Tl1 Tl 0.20339 0.41806 0.19213 1.00000
  Tl2 Tl 0.57420 0.31125 0.51182 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.42580 0.68875 0.48818 1.00000
  Tl5 Tl 0.79661 0.58194 0.80787 1.00000
  Mo1 Mo 0.99931 0.85189 0.14465 1.00000
  Mo2 Mo 0.00069 0.14811 0.85535 1.00000
  F1 F 0.79820 0.05230 0.19845 1.00000
  F2 F 0.22362 0.20982 0.51644 1.00000
  F3 F 0.22974 0.67511 0.01298 1.00000
  F4 F 0.83213 0.11671 0.71534 1.00000
  F5 F 0.84176 0.81079 0.99697 1.00000
  F6 F 0.76828 0.49182 0.47640 1.00000
  F7 F 0.23172 0.50818 0.52360 1.00000
  F8 F 0.16787 0.88329 0.28466 1.00000
  F9 F 0.15824 0.18921 0.00303 1.00000
  F10 F 0.77638 0.79018 0.48356 1.00000
  F11 F 0.77026 0.32489 0.98702 1.00000
  F12 F 0.20180 0.94770 0.80155 1.00000
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