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TbTh3Fe8

Alexandria ALEX

Alex-ID: agm005995073 · Space group: R3m (#160)

Basic Information

Formula
TbTh3Fe8
Alex-ID
agm005995073
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
200.60
ų
Cell a
5.2121
Å
Cell b
5.2121
Å
Cell c
9.0419
Å
α angle
73.25
°
β angle
73.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbTh3Fe8
Tb
1.00 · 8.3%
Th
3.00 · 25.0%
Fe
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0217
eV/atom
Formation energy
-0.0536
eV/atom
Corrected total energy
-95.2445
eV
Raw total energy
-95.2445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
11.1841
Total magnetisation
13.5308
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

Th2Fe7 Tb2ThFe9 Th7Fe3

Computed at

2023-09-08 01:15:15.026154

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: agm005995073).

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 agm005995073
data_agm005995073
_cell_length_a     5.21210
_cell_length_b     5.21210
_cell_length_c     9.04191
_cell_angle_alpha  73.24865
_cell_angle_beta   73.24865
_cell_angle_gamma  60.00000
_cell_volume       200.59759
_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
  Tb1 Tb 0.87480 0.87480 0.37559 1.00000
  Th1 Th 0.37508 0.37508 0.87475 1.00000
  Th2 Th 0.99877 0.99877 0.00369 1.00000
  Th3 Th 0.50119 0.50119 0.49643 1.00000
  Fe1 Fe 0.93595 0.43737 0.18931 1.00000
  Fe2 Fe 0.43834 0.93811 0.68545 1.00000
  Fe3 Fe 0.43737 0.43737 0.18931 1.00000
  Fe4 Fe 0.93811 0.93811 0.68545 1.00000
  Fe5 Fe 0.18760 0.18760 0.43721 1.00000
  Fe6 Fe 0.68732 0.68732 0.93805 1.00000
  Fe7 Fe 0.43737 0.93595 0.18931 1.00000
  Fe8 Fe 0.93811 0.43834 0.68545 1.00000
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