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Tb4SmDy2Sc

Alexandria ALEX

Alex-ID: agm004863243 · Space group: P2/m (#10)

Basic Information

Formula
Tb4SmDy2Sc
Alex-ID
agm004863243
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
248.43
ų
Cell a
3.5372
Å
Cell b
6.1002
Å
Cell c
11.6936
Å
α angle
79.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb4SmDy2Sc
Tb
4.00 · 50.0%
Sm
1.00 · 12.5%
Dy
2.00 · 25.0%
Sc
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
0.0346
eV/atom
Corrected total energy
-38.5150
eV
Raw total energy
-38.5150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
11.6115
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2D4_449_spg10

Decomposition

Tb5Sm Tb Tb(SmDy3)2 Sc

Computed at

2022-07-20 09:24:24.601461

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: agm004863243).

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 agm004863243
data_agm004863243
_cell_length_a     3.53717
_cell_length_b     6.10024
_cell_length_c     11.69364
_cell_angle_alpha  79.91883
_cell_angle_beta   89.99971
_cell_angle_gamma  89.99981
_cell_volume       248.42533
_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 0.74650 0.75681 1.00000
  Tb2 Tb 1.00000 0.25351 0.24319 1.00000
  Tb3 Tb 0.50000 0.74990 0.24613 1.00000
  Tb4 Tb 0.50000 0.25010 0.75387 1.00000
  Sm1 Sm 0.00000 0.49999 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 1.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 1.00000 1.00000
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