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Tb(ScCu3)2

Alexandria ALEX

Alex-ID: agm005609502 · Space group: Immm (#71)

Basic Information

Formula
Tb(ScCu3)2
Alex-ID
agm005609502
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
153.18
ų
Cell a
3.3479
Å
Cell b
7.5776
Å
Cell c
7.5776
Å
α angle
55.37
°
β angle
77.24
°
γ angle
77.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(ScCu3)2
Tb
1.00 · 11.1%
Sc
2.00 · 22.2%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1168
eV/atom
Formation energy
-0.1016
eV/atom
Corrected total energy
-43.1692
eV
Raw total energy
-43.1692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_98_spg71

Decomposition

ScCu2 TbCu2

Computed at

2023-07-09 08:19:37.852045

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: agm005609502).

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 agm005609502
data_agm005609502
_cell_length_a     3.34793
_cell_length_b     7.57763
_cell_length_c     7.57763
_cell_angle_alpha  55.36690
_cell_angle_beta   77.23788
_cell_angle_gamma  77.23788
_cell_volume       153.17561
_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 1.00000 1.00000 1.00000
  Sc1 Sc 0.86181 0.63820 0.63820 1.00000
  Sc2 Sc 0.13819 0.36180 0.36180 1.00000
  Cu1 Cu 0.67815 0.00760 0.63611 1.00000
  Cu2 Cu 0.32185 0.99240 0.36389 1.00000
  Cu3 Cu 0.32185 0.36389 0.99240 1.00000
  Cu4 Cu 0.50000 0.67586 0.32414 1.00000
  Cu5 Cu 0.50000 0.32414 0.67586 1.00000
  Cu6 Cu 0.67815 0.63611 0.00760 1.00000
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