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Tb2Dy(YSc)2

Alexandria ALEX

Alex-ID: agm017125655 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Dy(YSc)2
Alex-ID
agm017125655
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.72
ų
Cell a
8.3189
Å
Cell b
8.3189
Å
Cell c
8.4918
Å
α angle
61.62
°
β angle
118.38
°
γ angle
155.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Dy(YSc)2
Tb
2.00 · 28.6%
Dy
1.00 · 14.3%
Y
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0316
eV/atom
Formation energy
0.0282
eV/atom
Corrected total energy
-39.2602
eV
Raw total energy
-39.2602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7940
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB2C2D2_47_spg2

Decomposition

Tb5Dy DyY5 TbDy5 Sc

Computed at

2025-05-28 02:33:20

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: agm017125655).

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 agm017125655
data_agm017125655
_cell_length_a     8.31894
_cell_length_b     8.31894
_cell_length_c     8.49176
_cell_angle_alpha  61.62251
_cell_angle_beta   118.37749
_cell_angle_gamma  155.90058
_cell_volume       209.71554
_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 0.70368 0.29632 0.79629 1.00000
  Tb2 Tb 0.29632 0.70368 0.20371 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.63579 0.36421 0.32294 1.00000
  Y2 Y 0.36421 0.63579 0.67706 1.00000
  Sc1 Sc 0.06985 0.93015 0.93288 1.00000
  Sc2 Sc 0.93015 0.06985 0.06712 1.00000
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