Navigation

HEAS Data Platform · Materials Science Database

Tb2Sc3Co2

Alexandria ALEX

Alex-ID: agm009762872 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sc3Co2
Alex-ID
agm009762872
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
152.70
ų
Cell a
6.0412
Å
Cell b
6.0412
Å
Cell c
7.1431
Å
α angle
81.33
°
β angle
81.33
°
γ angle
36.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sc3Co2
Tb
2.00 · 28.6%
Sc
3.00 · 42.9%
Co
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0488
eV/atom
Formation energy
-0.1649
eV/atom
Corrected total energy
-43.6609
eV
Raw total energy
-43.6609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

Sc3Co ScCo Tb

Computed at

2024-06-24 11:17:45.641354

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: agm009762872).

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 agm009762872
data_agm009762872
_cell_length_a     6.04121
_cell_length_b     6.04121
_cell_length_c     7.14306
_cell_angle_alpha  81.33399
_cell_angle_beta   81.33399
_cell_angle_gamma  36.38709
_cell_volume       152.69643
_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 0.62246 0.62246 0.63314 1.00000
  Tb2 Tb 0.37754 0.37754 0.36686 1.00000
  Sc1 Sc 0.32159 0.32159 0.84242 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.67841 0.67841 0.15758 1.00000
  Co1 Co 0.07355 0.07355 0.35664 1.00000
  Co2 Co 0.92645 0.92645 0.64336 1.00000
Get direct link