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TlMoF4

Alexandria ALEX

Alex-ID: agm005756887 · Space group: P4/mmm (#123)

Basic Information

Formula
TlMoF4
Alex-ID
agm005756887
Elements
3
Sites
6
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
119.91
ų
Cell a
4.1714
Å
Cell b
4.1714
Å
Cell c
6.8913
Å
α angle
90.01
°
β angle
89.88
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlMoF4
Tl
1.00 · 16.7%
Mo
1.00 · 16.7%
F
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0626
eV/atom
Formation energy
-2.5618
eV/atom
Corrected total energy
-34.2504
eV
Raw total energy
-30.7194
eV

Electronic Structure

Indirect band gap
2.2759
eV
Direct band gap
2.5574
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC4_53_spg123

Decomposition

TlMoF4

Computed at

2023-07-28 07:09:36.527789

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: agm005756887).

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 agm005756887
data_agm005756887
_cell_length_a     4.17137
_cell_length_b     4.17137
_cell_length_c     6.89126
_cell_angle_alpha  90.01354
_cell_angle_beta   89.87718
_cell_angle_gamma  90.01265
_cell_volume       119.90991
_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 0.50000 0.00000 0.00000 1.00000
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  F1 F 0.00085 0.49991 0.19824 1.00000
  F2 F 0.99915 0.50009 0.80176 1.00000
  F3 F 0.00000 0.00000 0.50000 1.00000
  F4 F 0.50000 0.50000 0.50000 1.00000
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