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TbFeRe

Alexandria ALEX

Alex-ID: agm005698064 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbFeRe
Alex-ID
agm005698064
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
105.61
ų
Cell a
5.3515
Å
Cell b
5.3340
Å
Cell c
5.3340
Å
α angle
57.82
°
β angle
59.89
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFeRe
Tb
2.00 · 33.3%
Fe
2.00 · 33.3%
Re
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
-0.0740
eV/atom
Corrected total energy
-51.5303
eV
Raw total energy
-51.5303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
6.9189
Total magnetisation
-3.5810
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

TbFe2 TbRe2

Computed at

2023-06-17 08:07:35.887964

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: agm005698064).

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 agm005698064
data_agm005698064
_cell_length_a     5.35152
_cell_length_b     5.33400
_cell_length_c     5.33400
_cell_angle_alpha  57.81865
_cell_angle_beta   59.89131
_cell_angle_gamma  59.89131
_cell_volume       105.60885
_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 0.87368 0.37632 0.37632 1.00000
  Tb2 Tb 0.12632 0.62368 0.62368 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Re1 Re 0.50000 0.50000 0.00000 1.00000
  Re2 Re 0.50000 0.00000 0.50000 1.00000
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