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Tl2AgMoF8

Alexandria ALEX

Alex-ID: agm004910331 · Space group: P2/m (#10)

Basic Information

Formula
Tl2AgMoF8
Alex-ID
agm004910331
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
262.44
ų
Cell a
5.1153
Å
Cell b
5.9997
Å
Cell c
8.6035
Å
α angle
89.04
°
β angle
90.76
°
γ angle
96.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2AgMoF8
Tl
2.00 · 16.7%
Ag
1.00 · 8.3%
Mo
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
-2.2941
eV/atom
Corrected total energy
-57.3086
eV
Raw total energy
-53.7776
eV

Electronic Structure

Indirect band gap
1.1496
eV
Direct band gap
1.1746
eV
DOS at Fermi level
-0.0119
Total magnetisation
0.9428
μB

Additional Information

Prototype ID

ABC2D8_299_spg10

Decomposition

Tl3AgF6 Ag2F Tl2MoF6 TlMoF6

Computed at

2022-12-20 14:59:23.213571

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: agm004910331).

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 agm004910331
data_agm004910331
_cell_length_a     5.11530
_cell_length_b     5.99974
_cell_length_c     8.60355
_cell_angle_alpha  89.04462
_cell_angle_beta   90.76380
_cell_angle_gamma  96.21359
_cell_volume       262.44136
_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 0.49444 0.50065 0.73035 1.00000
  Tl2 Tl 0.50556 0.49935 0.26965 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  F1 F 0.10606 0.80057 0.16368 1.00000
  F2 F 0.66708 0.81948 0.99700 1.00000
  F3 F 0.89598 0.19003 0.16236 1.00000
  F4 F 0.89394 0.19943 0.83632 1.00000
  F5 F 0.33292 0.18052 0.00300 1.00000
  F6 F 0.10402 0.80997 0.83764 1.00000
  F7 F 0.69960 0.72586 0.50004 1.00000
  F8 F 0.30040 0.27414 0.49996 1.00000
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