Navigation

HEAS Data Platform · Materials Science Database

Tb2SmDy6Sc

Alexandria ALEX

Alex-ID: agm004980331 · Space group: C2/c (#15)

Basic Information

Formula
Tb2SmDy6Sc
Alex-ID
agm004980331
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
628.63
ų
Cell a
9.4349
Å
Cell b
8.6950
Å
Cell c
8.6950
Å
α angle
117.31
°
β angle
93.79
°
γ angle
93.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmDy6Sc
Tb
4.00 · 20.0%
Sm
2.00 · 10.0%
Dy
12.00 · 60.0%
Sc
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1483
eV/atom
Formation energy
0.1280
eV/atom
Corrected total energy
-93.3240
eV
Raw total energy
-93.3240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0365
eV
DOS at Fermi level
26.3888
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_695_spg15

Decomposition

Tb5Dy Tb(SmDy3)2 Sc TbDy5

Computed at

2022-08-02 12:17:29.282271

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: agm004980331).

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 agm004980331
data_agm004980331
_cell_length_a     9.43492
_cell_length_b     8.69500
_cell_length_c     8.69500
_cell_angle_alpha  117.31371
_cell_angle_beta   93.79442
_cell_angle_gamma  93.79442
_cell_volume       628.62936
_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 0.45264 0.79804 0.69540 1.00000
  Tb2 Tb 0.04736 0.30460 0.20196 1.00000
  Tb3 Tb 0.54736 0.20196 0.30460 1.00000
  Tb4 Tb 0.95264 0.69540 0.79804 1.00000
  Sm1 Sm 0.25000 0.97759 0.02241 1.00000
  Sm2 Sm 0.75000 0.02241 0.97759 1.00000
  Dy1 Dy 0.05585 0.12567 0.75135 1.00000
  Dy2 Dy 0.44415 0.24865 0.87433 1.00000
  Dy3 Dy 0.94415 0.87433 0.24865 1.00000
  Dy4 Dy 0.55585 0.75135 0.12567 1.00000
  Dy5 Dy 0.31067 0.99379 0.43590 1.00000
  Dy6 Dy 0.18933 0.56410 0.00621 1.00000
  Dy7 Dy 0.68933 0.00621 0.56410 1.00000
  Dy8 Dy 0.81067 0.43590 0.99379 1.00000
  Dy9 Dy 0.11606 0.70706 0.49189 1.00000
  Dy10 Dy 0.38394 0.50811 0.29294 1.00000
  Dy11 Dy 0.88394 0.29294 0.50811 1.00000
  Dy12 Dy 0.61606 0.49189 0.70706 1.00000
  Sc1 Sc 0.25000 0.41340 0.58660 1.00000
  Sc2 Sc 0.75000 0.58660 0.41340 1.00000
Get direct link