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TbCoTc

Alexandria ALEX

Alex-ID: agm005698187 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TbCoTc
Alex-ID
agm005698187
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
103.05
ų
Cell a
4.9682
Å
Cell b
5.3006
Å
Cell c
5.3006
Å
α angle
61.80
°
β angle
62.05
°
γ angle
62.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbCoTc
Tb
2.00 · 33.3%
Co
2.00 · 33.3%
Tc
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.1409
eV/atom
Corrected total energy
-45.0897
eV
Raw total energy
-45.0897
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0061
eV
DOS at Fermi level
5.6140
Total magnetisation
2.1288
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Tb2Co3 TbCo3 TbTc2

Computed at

2023-06-17 05:59:07.729761

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: agm005698187).

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 agm005698187
data_agm005698187
_cell_length_a     4.96825
_cell_length_b     5.30057
_cell_length_c     5.30057
_cell_angle_alpha  61.80044
_cell_angle_beta   62.05313
_cell_angle_gamma  62.05313
_cell_volume       103.05019
_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 0.87955 0.37045 0.37045 1.00000
  Tb2 Tb 0.12045 0.62955 0.62955 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  Co2 Co 0.50000 0.00000 0.50000 1.00000
  Tc1 Tc 0.00000 0.00000 0.00000 1.00000
  Tc2 Tc 0.50000 0.00000 0.00000 1.00000
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