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TbFe2Cu3

Alexandria ALEX

Alex-ID: agm039536628 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
TbFe2Cu3
Alex-ID
agm039536628
Elements
3
Sites
6
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
89.32
ų
Cell a
5.1200
Å
Cell b
5.1200
Å
Cell c
4.0754
Å
α angle
90.00
°
β angle
90.00
°
γ angle
123.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbFe2Cu3
Tb
1.00 · 16.7%
Fe
2.00 · 33.3%
Cu
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1133
eV/atom
Formation energy
-0.0067
eV/atom
Corrected total energy
-34.0778
eV
Raw total energy
-34.0778
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
4.6833
Total magnetisation
4.4771
μB

Additional Information

Prototype ID

AB2C3_490_spg12

Decomposition

Tb2Cu7 TbCu2 Fe

Computed at

2024-09-13 13:58:39.516223

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: agm039536628).

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 agm039536628
data_agm039536628
_cell_length_a     5.12000
_cell_length_b     5.12000
_cell_length_c     4.07539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  123.26991
_cell_volume       89.32325
_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 0.00000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  Cu1 Cu 0.66947 0.33053 0.00000 1.00000
  Cu2 Cu 0.33053 0.66947 0.00000 1.00000
  Cu3 Cu 0.50000 0.50000 0.50000 1.00000
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