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HEAS Data Platform · Materials Science Database

TmRh3F12

Alexandria ALEX

Alex-ID: agm080960359 · Space group: R-3 (#148)

Basic Information

Formula
TmRh3F12
Alex-ID
agm080960359
Elements
3
Sites
16
Space group
R-3 (#148)
Crystal system
trigonal
Volume
232.12
ų
Cell a
6.7018
Å
Cell b
6.7094
Å
Cell c
6.7065
Å
α angle
109.49
°
β angle
109.46
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TmRh3F12
Tm
1.00 · 6.3%
Rh
3.00 · 18.8%
F
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0505
eV/atom
Formation energy
-2.4715
eV/atom
Corrected total energy
-83.1168
eV
Raw total energy
-83.1168
eV

Electronic Structure

Indirect band gap
0.5367
eV
Direct band gap
0.5827
eV
DOS at Fermi level
-0.5235
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C12_45_spg229

Decomposition

RhF3 TmF3

Computed at

2025-02-25 06:59:45

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: agm080960359).

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 agm080960359
data_agm080960359
_cell_length_a     6.70179
_cell_length_b     6.70942
_cell_length_c     6.70646
_cell_angle_alpha  109.49160
_cell_angle_beta   109.46173
_cell_angle_gamma  109.46711
_cell_volume       232.11903
_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 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  F1 F 0.81706 0.19744 0.51456 1.00000
  F2 F 0.12272 0.32523 0.31620 1.00000
  F3 F 0.87728 0.67477 0.68380 1.00000
  F4 F 0.18294 0.80256 0.48544 1.00000
  F5 F 0.80659 0.79715 0.12241 1.00000
  F6 F 0.30253 0.61952 0.81691 1.00000
  F7 F 0.69747 0.38048 0.18309 1.00000
  F8 F 0.19341 0.20285 0.87759 1.00000
  F9 F 0.68354 0.00885 0.80641 1.00000
  F10 F 0.48549 0.68298 0.30240 1.00000
  F11 F 0.51451 0.31702 0.69760 1.00000
  F12 F 0.31646 0.99115 0.19359 1.00000
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