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Tm3ThFe8

Alexandria ALEX

Alex-ID: agm005994840 · Space group: R3m (#160)

Basic Information

Formula
Tm3ThFe8
Alex-ID
agm005994840
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
190.85
ų
Cell a
5.1323
Å
Cell b
5.1323
Å
Cell c
8.8756
Å
α angle
73.19
°
β angle
73.19
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tm3ThFe8
Tm
3.00 · 25.0%
Th
1.00 · 8.3%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.1311
eV/atom
Corrected total energy
-90.1121
eV
Raw total energy
-90.1121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
11.5087
Total magnetisation
14.1467
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Tm3ThFe8

Computed at

2023-09-08 01:14:04.868746

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: agm005994840).

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 agm005994840
data_agm005994840
_cell_length_a     5.13233
_cell_length_b     5.13233
_cell_length_c     8.87556
_cell_angle_alpha  73.19430
_cell_angle_beta   73.19430
_cell_angle_gamma  60.00000
_cell_volume       190.85076
_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 0.37467 0.37467 0.87600 1.00000
  Tm2 Tm 0.00180 0.00180 0.99460 1.00000
  Tm3 Tm 0.49829 0.49829 0.50513 1.00000
  Th1 Th 0.87528 0.87528 0.37415 1.00000
  Fe1 Fe 0.93898 0.43829 0.18445 1.00000
  Fe2 Fe 0.43528 0.93716 0.69039 1.00000
  Fe3 Fe 0.43829 0.43829 0.18445 1.00000
  Fe4 Fe 0.93716 0.93716 0.69039 1.00000
  Fe5 Fe 0.18670 0.18670 0.43991 1.00000
  Fe6 Fe 0.68809 0.68809 0.93572 1.00000
  Fe7 Fe 0.43829 0.93898 0.18445 1.00000
  Fe8 Fe 0.93716 0.43528 0.69039 1.00000
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