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TbDy2(TmSc)2

Alexandria ALEX

Alex-ID: agm017344534 · Space group: C2/m (#12)

Basic Information

Formula
TbDy2(TmSc)2
Alex-ID
agm017344534
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.43
ų
Cell a
8.2408
Å
Cell b
8.2408
Å
Cell c
8.4202
Å
α angle
61.73
°
β angle
118.27
°
γ angle
155.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbDy2(TmSc)2
Tb
1.00 · 14.3%
Dy
2.00 · 28.6%
Tm
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
0.0329
eV/atom
Corrected total energy
-35.2158
eV
Raw total energy
-35.2158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1799
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

TbDy5 Tb5Dy DyTm5 Sc

Computed at

2025-06-27 08:48:29

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: agm017344534).

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 agm017344534
data_agm017344534
_cell_length_a     8.24078
_cell_length_b     8.24078
_cell_length_c     8.42023
_cell_angle_alpha  61.73455
_cell_angle_beta   118.26545
_cell_angle_gamma  155.88267
_cell_volume       204.42850
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.70449 0.29551 0.79518 1.00000
  Dy2 Dy 0.29551 0.70449 0.20482 1.00000
  Tm1 Tm 0.63660 0.36340 0.32392 1.00000
  Tm2 Tm 0.36340 0.63660 0.67608 1.00000
  Sc1 Sc 0.06964 0.93036 0.93362 1.00000
  Sc2 Sc 0.93036 0.06964 0.06638 1.00000
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