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Tm(AuF4)3

Alexandria ALEX

Alex-ID: agm044446571 · Space group: R3c (#161)

Alexandria Database API

Basic Information

Formula
Tm(AuF4)3
Alex-ID
agm044446571
Elements
3
Sites
32
Space group
R3c (#161)
Crystal system
trigonal
Volume
708.41
ų
Cell a
11.2471
Å
Cell b
11.2471
Å
Cell c
11.2471
Å
α angle
47.53
°
β angle
47.53
°
γ angle
47.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm(AuF4)3
Tm
2.00 · 6.3%
Au
6.00 · 18.8%
F
24.00 · 75.0%

Energy & Stability

Energy above hull
0.0232
eV/atom
Formation energy
-2.1147
eV/atom
Corrected total energy
-130.3723
eV
Raw total energy
-130.3723
eV

Electronic Structure

Indirect band gap
2.0929
eV
Direct band gap
2.0929
eV
DOS at Fermi level
0.0000
Total magnetisation
0.6062
μB

Additional Information

Prototype ID

AB3C12_3_spg161

Decomposition

TmAu2F9 AuF3

Computed at

2025-01-02 11:05:57

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: agm044446571).

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 agm044446571
data_agm044446571
_cell_length_a     11.24709
_cell_length_b     11.24709
_cell_length_c     11.24709
_cell_angle_alpha  47.52884
_cell_angle_beta   47.52884
_cell_angle_gamma  47.52884
_cell_volume       708.41143
_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 0.94466 0.94466 0.94466 1.00000
  Tm2 Tm 0.44466 0.44466 0.44466 1.00000
  Au1 Au 0.28830 0.08435 0.62816 1.00000
  Au2 Au 0.78830 0.12816 0.58435 1.00000
  Au3 Au 0.12816 0.58435 0.78830 1.00000
  Au4 Au 0.62816 0.28830 0.08435 1.00000
  Au5 Au 0.08435 0.62816 0.28830 1.00000
  Au6 Au 0.58435 0.78830 0.12816 1.00000
  F1 F 0.68739 0.20645 0.93605 1.00000
  F2 F 0.87803 0.08146 0.72067 1.00000
  F3 F 0.94260 0.51508 0.01114 1.00000
  F4 F 0.04836 0.14556 0.81768 1.00000
  F5 F 0.54836 0.31768 0.64556 1.00000
  F6 F 0.44260 0.51114 0.01508 1.00000
  F7 F 0.37803 0.22067 0.58146 1.00000
  F8 F 0.01114 0.94260 0.51508 1.00000
  F9 F 0.18739 0.43605 0.70645 1.00000
  F10 F 0.08146 0.72067 0.87803 1.00000
  F11 F 0.31768 0.64556 0.54836 1.00000
  F12 F 0.70645 0.18739 0.43605 1.00000
  F13 F 0.01508 0.44260 0.51114 1.00000
  F14 F 0.20645 0.93605 0.68739 1.00000
  F15 F 0.81768 0.04836 0.14556 1.00000
  F16 F 0.58146 0.37803 0.22067 1.00000
  F17 F 0.22067 0.58146 0.37803 1.00000
  F18 F 0.51114 0.01508 0.44260 1.00000
  F19 F 0.43605 0.70645 0.18739 1.00000
  F20 F 0.14556 0.81768 0.04836 1.00000
  F21 F 0.64556 0.54836 0.31768 1.00000
  F22 F 0.93605 0.68739 0.20645 1.00000
  F23 F 0.72067 0.87803 0.08146 1.00000
  F24 F 0.51508 0.01114 0.94260 1.00000
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