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Tb(YSc)2

Alexandria ALEX

Alex-ID: agm003386512 · Space group: P2_1/c (#14)

Basic Information

Formula
Tb(YSc)2
Alex-ID
agm003386512
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
577.61
ų
Cell a
5.9841
Å
Cell b
6.9018
Å
Cell c
14.5413
Å
α angle
90.00
°
β angle
105.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(YSc)2
Tb
4.00 · 20.0%
Y
8.00 · 40.0%
Sc
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0604
eV/atom
Formation energy
0.0579
eV/atom
Corrected total energy
-119.7289
eV
Raw total energy
-119.7289
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
29.2689
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1400_spg14

Decomposition

Tb2Y7 Tb5Y Sc

Computed at

2022-02-11 22:16:12.136851

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: agm003386512).

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 agm003386512
data_agm003386512
_cell_length_a     5.98411
_cell_length_b     6.90179
_cell_length_c     14.54127
_cell_angle_alpha  90.00000
_cell_angle_beta   105.89320
_cell_angle_gamma  90.00000
_cell_volume       577.61248
_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 0.45180 0.37514 0.30515 1.00000
  Tb2 Tb 0.54820 0.62486 0.69485 1.00000
  Tb3 Tb 0.95180 0.12486 0.30515 1.00000
  Tb4 Tb 0.04820 0.87514 0.69485 1.00000
  Y1 Y 0.65190 0.37611 0.09833 1.00000
  Y2 Y 0.15190 0.12389 0.09833 1.00000
  Y3 Y 0.84810 0.87611 0.90167 1.00000
  Y4 Y 0.34810 0.62389 0.90167 1.00000
  Y5 Y 0.95494 0.62560 0.30371 1.00000
  Y6 Y 0.45494 0.87440 0.30371 1.00000
  Y7 Y 0.54506 0.12560 0.69629 1.00000
  Y8 Y 0.04506 0.37440 0.69629 1.00000
  Sc1 Sc 0.64802 0.87416 0.09900 1.00000
  Sc2 Sc 0.14802 0.62584 0.09900 1.00000
  Sc3 Sc 0.85198 0.37416 0.90100 1.00000
  Sc4 Sc 0.35198 0.12584 0.90100 1.00000
  Sc5 Sc 0.74907 0.62494 0.49983 1.00000
  Sc6 Sc 0.24907 0.87506 0.49983 1.00000
  Sc7 Sc 0.75093 0.12494 0.50017 1.00000
  Sc8 Sc 0.25093 0.37506 0.50017 1.00000
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