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TmF3

Alexandria ALEX

Alex-ID: agm075761601 · Space group: P6_3/mmc (#194)

Basic Information

Formula
TmF3
Alex-ID
agm075761601
Elements
2
Sites
16
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
227.30
ų
Cell a
3.9047
Å
Cell b
6.7631
Å
Cell c
8.6073
Å
α angle
89.99
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmF3
Tm
4.00 · 25.0%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0421
eV/atom
Formation energy
-4.4796
eV/atom
Corrected total energy
-106.6063
eV
Raw total energy
-106.6063
eV

Electronic Structure

Indirect band gap
7.4984
eV
Direct band gap
7.4985
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_5614_spg194

Decomposition

TmF3

Computed at

2025-03-11 04:19:42

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: agm075761601).

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 agm075761601
data_agm075761601
_cell_length_a     3.90466
_cell_length_b     6.76310
_cell_length_c     8.60733
_cell_angle_alpha  89.99479
_cell_angle_beta   89.99127
_cell_angle_gamma  89.99208
_cell_volume       227.29906
_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 0.99997 0.49952 0.50004 1.00000
  Tm2 Tm 0.00001 0.50042 0.99999 1.00000
  Tm3 Tm 0.50001 0.00048 0.00002 1.00000
  Tm4 Tm 0.49999 0.99960 0.49996 1.00000
  F1 F 0.49997 0.66599 0.44785 1.00000
  F2 F 0.50001 0.33265 0.55280 1.00000
  F3 F 0.50002 0.99947 0.24999 1.00000
  F4 F 0.49998 0.99948 0.74999 1.00000
  F5 F 0.50005 0.33352 0.94722 1.00000
  F6 F 0.49999 0.66682 0.05220 1.00000
  F7 F 0.00007 0.83400 0.94778 1.00000
  F8 F 0.99998 0.16730 0.05281 1.00000
  F9 F 0.00000 0.16649 0.44715 1.00000
  F10 F 0.99998 0.83318 0.55220 1.00000
  F11 F 0.99993 0.50053 0.75001 1.00000
  F12 F 0.00007 0.50056 0.25001 1.00000
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