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Tb3YSc3

Alexandria ALEX

Alex-ID: agm005914902 · Space group: R-3 (#148)

Basic Information

Formula
Tb3YSc3
Alex-ID
agm005914902
Elements
3
Sites
14
Space group
R-3 (#148)
Crystal system
trigonal
Volume
418.21
ų
Cell a
8.4715
Å
Cell b
8.4715
Å
Cell c
8.4715
Å
α angle
58.81
°
β angle
58.81
°
γ angle
58.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3YSc3
Tb
6.00 · 42.9%
Y
2.00 · 14.3%
Sc
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1890
eV/atom
Formation energy
0.1865
eV/atom
Corrected total energy
-76.0982
eV
Raw total energy
-76.0982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.9396
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

AB3C3_323_spg148

Decomposition

Tb2Y7 Tb5Y Sc

Computed at

2023-08-06 16:01:30.677557

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: agm005914902).

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 agm005914902
data_agm005914902
_cell_length_a     8.47148
_cell_length_b     8.47148
_cell_length_c     8.47148
_cell_angle_alpha  58.80967
_cell_angle_beta   58.80967
_cell_angle_gamma  58.80966
_cell_volume       418.20997
_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 0.72077 0.56799 0.06775 1.00000
  Tb2 Tb 0.06775 0.72077 0.56799 1.00000
  Tb3 Tb 0.56799 0.06775 0.72077 1.00000
  Tb4 Tb 0.43201 0.93225 0.27923 1.00000
  Tb5 Tb 0.93225 0.27923 0.43201 1.00000
  Tb6 Tb 0.27923 0.43201 0.93225 1.00000
  Y1 Y 0.34754 0.34754 0.34754 1.00000
  Y2 Y 0.65246 0.65246 0.65246 1.00000
  Sc1 Sc 0.72245 0.16905 0.93840 1.00000
  Sc2 Sc 0.16905 0.93840 0.72245 1.00000
  Sc3 Sc 0.93840 0.72245 0.16905 1.00000
  Sc4 Sc 0.06160 0.27755 0.83095 1.00000
  Sc5 Sc 0.83095 0.06160 0.27755 1.00000
  Sc6 Sc 0.27754 0.83095 0.06160 1.00000
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