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Tb2Fe3Co

Alexandria ALEX

Alex-ID: agm034397236 · Space group: Amm2 (#38)

Basic Information

Formula
Tb2Fe3Co
Alex-ID
agm034397236
Elements
3
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
193.03
ų
Cell a
5.1546
Å
Cell b
5.1546
Å
Cell c
8.3264
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Fe3Co
Tb
4.00 · 33.3%
Fe
6.00 · 50.0%
Co
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0282
eV/atom
Formation energy
-0.0803
eV/atom
Corrected total energy
-84.5171
eV
Raw total energy
-84.5171
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
13.7417
Total magnetisation
12.9200
μB

Additional Information

Prototype ID

AB2C3_6268_spg38

Decomposition

Tb2Fe3Co

Computed at

2025-04-15 05:31:29

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: agm034397236).

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 agm034397236
data_agm034397236
_cell_length_a     5.15456
_cell_length_b     5.15456
_cell_length_c     8.32637
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.24242
_cell_volume       193.03416
_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 0.66715 0.33285 0.18609 1.00000
  Tb2 Tb 0.33353 0.66647 0.31064 1.00000
  Tb3 Tb 0.33353 0.66647 0.68936 1.00000
  Tb4 Tb 0.66715 0.33285 0.81391 1.00000
  Fe1 Fe 0.16697 0.83303 0.00000 1.00000
  Fe2 Fe 0.83596 0.67066 0.50000 1.00000
  Fe3 Fe 0.32934 0.16404 0.50000 1.00000
  Fe4 Fe 0.83548 0.16452 0.50000 1.00000
  Fe5 Fe 0.99972 0.00028 0.24954 1.00000
  Fe6 Fe 0.99972 0.00028 0.75046 1.00000
  Co1 Co 0.16647 0.32949 0.00000 1.00000
  Co2 Co 0.67051 0.83353 0.00000 1.00000
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