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Tm(SF2)2

Alexandria ALEX

Alex-ID: agm096544264 · Space group: Pm (#6)

Basic Information

Formula
Tm(SF2)2
Alex-ID
agm096544264
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
150.45
ų
Cell a
3.3867
Å
Cell b
6.6092
Å
Cell c
6.9649
Å
α angle
105.19
°
β angle
89.81
°
γ angle
90.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(SF2)2
Tm
1.00 · 14.3%
S
2.00 · 28.6%
F
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2009
eV/atom
Formation energy
-2.8720
eV/atom
Corrected total energy
-38.5126
eV
Raw total energy
-37.1856
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1431
eV
DOS at Fermi level
1.4426
Total magnetisation
0.1458
μB

Additional Information

Prototype ID

AB2C4_3741_spg2

Decomposition

SF S5F TmF3

Computed at

2025-04-12 02:00:04

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: agm096544264).

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 agm096544264
data_agm096544264
_cell_length_a     3.38666
_cell_length_b     6.60922
_cell_length_c     6.96494
_cell_angle_alpha  105.18535
_cell_angle_beta   89.81135
_cell_angle_gamma  90.38724
_cell_volume       150.45064
_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 0.07122 0.54060 0.89774 1.00000
  S1 S 0.07437 0.97805 0.21417 1.00000
  S2 S 0.07144 0.90550 0.46257 1.00000
  F1 F 0.56911 0.44789 0.04501 1.00000
  F2 F 0.07015 0.28552 0.66955 1.00000
  F3 F 0.06991 0.64342 0.40434 1.00000
  F4 F 0.57380 0.69903 0.80663 1.00000
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