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TbScCo

Alexandria ALEX

Alex-ID: agm005652117 · Space group: P2_1/c (#14)

Basic Information

Formula
TbScCo
Alex-ID
agm005652117
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
272.38
ų
Cell a
5.7278
Å
Cell b
6.4492
Å
Cell c
7.4079
Å
α angle
95.51
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbScCo
Tb
4.00 · 33.3%
Sc
4.00 · 33.3%
Co
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.1188
eV/atom
Corrected total energy
-73.7762
eV
Raw total energy
-73.7762
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0348
eV
DOS at Fermi level
11.7160
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC_7519_spg14

Decomposition

ScCo Tb

Computed at

2023-06-18 09:14:13.560406

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: agm005652117).

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 agm005652117
data_agm005652117
_cell_length_a     5.72776
_cell_length_b     6.44924
_cell_length_c     7.40789
_cell_angle_alpha  95.51127
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       272.38034
_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 0.37060 0.20823 0.88929 1.00000
  Tb2 Tb 0.62940 0.79177 0.11071 1.00000
  Tb3 Tb 0.87060 0.29177 0.61071 1.00000
  Tb4 Tb 0.12940 0.70823 0.38929 1.00000
  Sc1 Sc 0.87858 0.29247 0.13528 1.00000
  Sc2 Sc 0.62142 0.79247 0.63528 1.00000
  Sc3 Sc 0.12142 0.70753 0.86472 1.00000
  Sc4 Sc 0.37858 0.20753 0.36472 1.00000
  Co1 Co 0.34306 0.47816 0.63245 1.00000
  Co2 Co 0.65694 0.52184 0.36755 1.00000
  Co3 Co 0.15694 0.97816 0.13245 1.00000
  Co4 Co 0.84306 0.02184 0.86755 1.00000
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