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Tb3(YSc2)2

Alexandria ALEX

Alex-ID: agm003336744 · Space group: C2/c (#15)

Basic Information

Formula
Tb3(YSc2)2
Alex-ID
agm003336744
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
515.73
ų
Cell a
5.7693
Å
Cell b
10.8114
Å
Cell c
10.8114
Å
α angle
63.13
°
β angle
63.99
°
γ angle
63.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3(YSc2)2
Tb
6.00 · 33.3%
Y
4.00 · 22.2%
Sc
8.00 · 44.4%

Energy & Stability

Energy above hull
0.1150
eV/atom
Formation energy
0.1126
eV/atom
Corrected total energy
-102.2725
eV
Raw total energy
-102.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
29.7880
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

Tb2Y7 Tb5Y Sc

Computed at

2022-01-30 04:01:55.116919

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: agm003336744).

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 agm003336744
data_agm003336744
_cell_length_a     5.76926
_cell_length_b     10.81143
_cell_length_c     10.81143
_cell_angle_alpha  63.12786
_cell_angle_beta   63.98681
_cell_angle_gamma  63.98681
_cell_volume       515.72625
_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 0.77529 0.04887 0.27746 1.00000
  Tb2 Tb 0.72471 0.72254 0.95113 1.00000
  Tb3 Tb 0.22471 0.95113 0.72254 1.00000
  Tb4 Tb 0.27529 0.27746 0.04887 1.00000
  Tb5 Tb 0.25000 0.65346 0.34654 1.00000
  Tb6 Tb 0.75000 0.34654 0.65346 1.00000
  Y1 Y 0.44288 0.26981 0.49652 1.00000
  Y2 Y 0.05712 0.50348 0.73019 1.00000
  Y3 Y 0.55712 0.73019 0.50348 1.00000
  Y4 Y 0.94288 0.49652 0.26981 1.00000
  Sc1 Sc 0.43776 0.93597 0.17032 1.00000
  Sc2 Sc 0.06224 0.82968 0.06403 1.00000
  Sc3 Sc 0.56224 0.06403 0.82968 1.00000
  Sc4 Sc 0.93776 0.17032 0.93597 1.00000
  Sc5 Sc 0.11648 0.12942 0.40850 1.00000
  Sc6 Sc 0.38352 0.59150 0.87058 1.00000
  Sc7 Sc 0.88352 0.87058 0.59150 1.00000
  Sc8 Sc 0.61648 0.40850 0.12942 1.00000
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