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TbYSc3

Alexandria ALEX

Alex-ID: agm003705259 · Space group: C2/c (#15)

Basic Information

Formula
TbYSc3
Alex-ID
agm003705259
Elements
3
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
550.58
ų
Cell a
6.2511
Å
Cell b
9.5662
Å
Cell c
9.5662
Å
α angle
81.58
°
β angle
79.93
°
γ angle
79.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbYSc3
Tb
4.00 · 20.0%
Y
4.00 · 20.0%
Sc
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0582
eV/atom
Formation energy
0.0565
eV/atom
Corrected total energy
-119.2303
eV
Raw total energy
-119.2303
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
41.1693
Total magnetisation
-0.0011
μB

Additional Information

Prototype ID

ABC3_5306_spg15

Decomposition

Tb2Y7 Tb5Y Sc

Computed at

2022-04-17 15:31:49.290330

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: agm003705259).

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 agm003705259
data_agm003705259
_cell_length_a     6.25113
_cell_length_b     9.56621
_cell_length_c     9.56621
_cell_angle_alpha  81.58133
_cell_angle_beta   79.92510
_cell_angle_gamma  79.92510
_cell_volume       550.57840
_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 0.75000 0.92110 0.07890 1.00000
  Tb2 Tb 0.25000 0.07890 0.92110 1.00000
  Tb3 Tb 0.75000 0.18781 0.81219 1.00000
  Tb4 Tb 0.25000 0.81219 0.18781 1.00000
  Y1 Y 0.54271 0.52875 0.67875 1.00000
  Y2 Y 0.95729 0.32125 0.47125 1.00000
  Y3 Y 0.45729 0.47125 0.32125 1.00000
  Y4 Y 0.04271 0.67875 0.52875 1.00000
  Sc1 Sc 0.14586 0.72048 0.87940 1.00000
  Sc2 Sc 0.35414 0.12060 0.27952 1.00000
  Sc3 Sc 0.85414 0.27952 0.12060 1.00000
  Sc4 Sc 0.64586 0.87940 0.72048 1.00000
  Sc5 Sc 0.34617 0.38802 0.02013 1.00000
  Sc6 Sc 0.15383 0.97987 0.61198 1.00000
  Sc7 Sc 0.65383 0.61198 0.97987 1.00000
  Sc8 Sc 0.84617 0.02013 0.38802 1.00000
  Sc9 Sc 0.05294 0.41755 0.79500 1.00000
  Sc10 Sc 0.44706 0.20500 0.58245 1.00000
  Sc11 Sc 0.94706 0.58245 0.20500 1.00000
  Sc12 Sc 0.55294 0.79500 0.41755 1.00000
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