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Tb(DySc2)2

Alexandria ALEX

Alex-ID: agm018201992 · Space group: C2/m (#12)

Basic Information

Formula
Tb(DySc2)2
Alex-ID
agm018201992
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.60
ų
Cell a
8.0802
Å
Cell b
8.0802
Å
Cell c
8.3446
Å
α angle
61.25
°
β angle
118.75
°
γ angle
156.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb(DySc2)2
Tb
1.00 · 14.3%
Dy
2.00 · 28.6%
Sc
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0364
eV/atom
Formation energy
0.0343
eV/atom
Corrected total energy
-38.9259
eV
Raw total energy
-38.9259
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.8535
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

AB2C4_1034_spg12

Decomposition

Tb5Dy TbDy5 Sc

Computed at

2025-05-28 03:25:09

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: agm018201992).

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 agm018201992
data_agm018201992
_cell_length_a     8.08015
_cell_length_b     8.08015
_cell_length_c     8.34459
_cell_angle_alpha  61.25315
_cell_angle_beta   118.74685
_cell_angle_gamma  156.04866
_cell_volume       192.59518
_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 0.00000 1.00000
  Dy1 Dy 0.64161 0.35839 0.82529 1.00000
  Dy2 Dy 0.35839 0.64161 0.17471 1.00000
  Sc1 Sc 0.70563 0.29437 0.30467 1.00000
  Sc2 Sc 0.29437 0.70563 0.69533 1.00000
  Sc3 Sc 0.07183 0.92817 0.43059 1.00000
  Sc4 Sc 0.92817 0.07183 0.56941 1.00000
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