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Tb3Sc5Co

Alexandria ALEX

Alex-ID: agm072670892 · Space group: Fmm2 (#42)

Basic Information

Formula
Tb3Sc5Co
Alex-ID
agm072670892
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
230.05
ų
Cell a
8.4535
Å
Cell b
7.7567
Å
Cell c
5.9132
Å
α angle
75.05
°
β angle
62.44
°
γ angle
42.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3Sc5Co
Tb
3.00 · 33.3%
Sc
5.00 · 55.6%
Co
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-0.0420
eV/atom
Corrected total energy
-53.0561
eV
Raw total energy
-53.0561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.8633
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C5_1179_spg12

Decomposition

Sc3Co Tb Sc

Computed at

2024-09-24 19:41:45.595348

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: agm072670892).

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 agm072670892
data_agm072670892
_cell_length_a     8.45353
_cell_length_b     7.75674
_cell_length_c     5.91317
_cell_angle_alpha  75.04661
_cell_angle_beta   62.43685
_cell_angle_gamma  42.51654
_cell_volume       230.05179
_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 0.54411 0.94040 0.05960 1.00000
  Tb2 Tb 0.78945 0.21055 0.78945 1.00000
  Tb3 Tb 0.05960 0.45589 0.54411 1.00000
  Sc1 Sc 0.32175 0.67825 0.32175 1.00000
  Sc2 Sc 0.43364 0.82440 0.67042 1.00000
  Sc3 Sc 0.67042 0.07154 0.43364 1.00000
  Sc4 Sc 0.17560 0.56636 0.92846 1.00000
  Sc5 Sc 0.92846 0.32958 0.17560 1.00000
  Co1 Co 0.06423 0.93577 0.06423 1.00000
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