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Tb2Sm(DySc)2

Alexandria ALEX

Alex-ID: agm004556992 · Space group: C2/m (#12)

Basic Information

Formula
Tb2Sm(DySc)2
Alex-ID
agm004556992
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.99
ų
Cell a
3.4161
Å
Cell b
8.8920
Å
Cell c
8.2458
Å
α angle
118.41
°
β angle
90.00
°
γ angle
101.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm(DySc)2
Tb
2.00 · 28.6%
Sm
1.00 · 14.3%
Dy
2.00 · 28.6%
Sc
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1795
eV/atom
Formation energy
0.1615
eV/atom
Corrected total energy
-34.7283
eV
Raw total energy
-34.7283
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6210
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C2D2_185_spg12

Decomposition

Tb5Sm Tb(SmDy3)2 Sc

Computed at

2022-06-23 01:07:26.744243

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: agm004556992).

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 agm004556992
data_agm004556992
_cell_length_a     3.41610
_cell_length_b     8.89197
_cell_length_c     8.24584
_cell_angle_alpha  118.41198
_cell_angle_beta   90.00000
_cell_angle_gamma  101.07474
_cell_volume       214.98645
_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 0.64985 0.29970 0.90500 1.00000
  Tb2 Tb 0.35015 0.70030 0.09500 1.00000
  Sm1 Sm 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.42421 0.84843 0.76284 1.00000
  Dy2 Dy 0.57579 0.15157 0.23716 1.00000
  Sc1 Sc 0.78764 0.57528 0.37759 1.00000
  Sc2 Sc 0.21236 0.42472 0.62241 1.00000
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