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Tb3Th5Fe

Alexandria ALEX

Alex-ID: agm072390585 · Space group: P4mm (#99)

Basic Information

Formula
Tb3Th5Fe
Alex-ID
agm072390585
Elements
3
Sites
9
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
274.42
ų
Cell a
7.1769
Å
Cell b
5.3280
Å
Cell c
7.1764
Å
α angle
89.97
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Th5Fe
Tb
3.00 · 33.3%
Th
5.00 · 55.6%
Fe
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
0.0577
eV/atom
Corrected total energy
-58.9520
eV
Raw total energy
-58.9520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.1437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1063_spg123

Decomposition

Tb2Th3 Th7Fe3 Tb2Th

Computed at

2024-09-24 07:18:30.748810

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: agm072390585).

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 agm072390585
data_agm072390585
_cell_length_a     7.17694
_cell_length_b     5.32797
_cell_length_c     7.17643
_cell_angle_alpha  89.96509
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.41577
_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 0.00000 0.55451 0.78013 1.00000
  Tb2 Tb 0.00000 0.54844 0.28019 1.00000
  Tb3 Tb 0.50000 0.55442 0.27943 1.00000
  Th1 Th 0.50000 0.47473 0.77972 1.00000
  Th2 Th 0.76181 0.04870 0.04184 1.00000
  Th3 Th 0.23844 0.04852 0.51834 1.00000
  Th4 Th 0.23819 0.04870 0.04184 1.00000
  Th5 Th 0.76156 0.04852 0.51834 1.00000
  Fe1 Fe 0.50000 0.95227 0.78066 1.00000
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