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TmTlF4

Alexandria ALEX

Alex-ID: agm005758764 · Space group: Cmcm (#63)

Basic Information

Formula
TmTlF4
Alex-ID
agm005758764
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
245.98
ų
Cell a
4.3345
Å
Cell b
6.4785
Å
Cell c
9.0239
Å
α angle
90.00
°
β angle
103.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmTlF4
Tm
2.00 · 16.7%
Tl
2.00 · 16.7%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-3.6979
eV/atom
Corrected total energy
-69.4148
eV
Raw total energy
-69.4147
eV

Electronic Structure

Indirect band gap
4.7396
eV
Direct band gap
4.9533
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1760_spg63

Decomposition

TmTl2F5 Tm2TlF7

Computed at

2023-07-28 07:49:57.050002

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: agm005758764).

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 agm005758764
data_agm005758764
_cell_length_a     4.33449
_cell_length_b     6.47853
_cell_length_c     9.02391
_cell_angle_alpha  90.00000
_cell_angle_beta   103.89641
_cell_angle_gamma  90.00000
_cell_volume       245.98475
_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 0.08293 0.75000 0.16585 1.00000
  Tm2 Tm 0.91707 0.25000 0.83415 1.00000
  Tl1 Tl 0.30959 0.75000 0.61919 1.00000
  Tl2 Tl 0.69041 0.25000 0.38081 1.00000
  F1 F 0.17235 0.52880 0.34470 1.00000
  F2 F 0.82765 0.47120 0.65530 1.00000
  F3 F 0.17235 0.97120 0.34470 1.00000
  F4 F 0.82765 0.02880 0.65530 1.00000
  F5 F 0.57938 0.75000 0.15876 1.00000
  F6 F 0.42062 0.25000 0.84124 1.00000
  F7 F 0.00000 0.50000 0.00000 1.00000
  F8 F 0.00000 0.00000 0.00000 1.00000
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