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Tb2Y3Sc

Alexandria ALEX

Alex-ID: agm003407779 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Y3Sc
Alex-ID
agm003407779
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
376.96
ų
Cell a
3.4450
Å
Cell b
8.9344
Å
Cell c
12.8114
Å
α angle
78.26
°
β angle
82.27
°
γ angle
78.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Y3Sc
Tb
4.00 · 33.3%
Y
6.00 · 50.0%
Sc
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1498
eV/atom
Formation energy
0.1462
eV/atom
Corrected total energy
-68.2161
eV
Raw total energy
-68.2161
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
21.3426
Total magnetisation
0.0174
μB

Additional Information

Prototype ID

AB2C3_1038_spg12

Decomposition

Tb2Y7 Tb5Y Sc

Computed at

2022-02-14 11:50:29.920490

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: agm003407779).

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 agm003407779
data_agm003407779
_cell_length_a     3.44498
_cell_length_b     8.93437
_cell_length_c     12.81137
_cell_angle_alpha  78.25742
_cell_angle_beta   82.27317
_cell_angle_gamma  78.88414
_cell_volume       376.95764
_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 0.82003 0.48072 0.87923 1.00000
  Tb2 Tb 0.17997 0.51928 0.12077 1.00000
  Tb3 Tb 0.65539 0.15904 0.53017 1.00000
  Tb4 Tb 0.34461 0.84096 0.46983 1.00000
  Y1 Y 0.03660 0.14534 0.78145 1.00000
  Y2 Y 0.96340 0.85466 0.21855 1.00000
  Y3 Y 0.59948 0.82747 0.97357 1.00000
  Y4 Y 0.40052 0.17253 0.02643 1.00000
  Y5 Y 0.74153 0.81088 0.70607 1.00000
  Y6 Y 0.25847 0.18912 0.29393 1.00000
  Sc1 Sc 0.43722 0.48481 0.64075 1.00000
  Sc2 Sc 0.56278 0.51519 0.35925 1.00000
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