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Tb3SmDy7

Alexandria ALEX

Alex-ID: agm005980098 · Space group: P2/m (#10)

Basic Information

Formula
Tb3SmDy7
Alex-ID
agm005980098
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
358.18
ų
Cell a
8.8814
Å
Cell b
9.9066
Å
Cell c
5.5377
Å
α angle
90.00
°
β angle
128.54
°
γ angle
105.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb3SmDy7
Tb
3.00 · 27.3%
Sm
1.00 · 9.1%
Dy
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1650
eV/atom
Formation energy
0.1457
eV/atom
Corrected total energy
-49.2440
eV
Raw total energy
-49.2440
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.0286
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

Tb5Dy Tb(SmDy3)2 TbDy5

Computed at

2023-08-12 21:34:35.360021

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: agm005980098).

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 agm005980098
data_agm005980098
_cell_length_a     8.88142
_cell_length_b     9.90660
_cell_length_c     5.53772
_cell_angle_alpha  90.00279
_cell_angle_beta   128.53992
_cell_angle_gamma  105.49407
_cell_volume       358.18107
_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 0.22085 0.00201 0.72120 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.77915 0.99799 0.27880 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.92051 0.83072 0.92052 1.00000
  Dy2 Dy 0.82188 0.64132 0.32188 1.00000
  Dy3 Dy 0.64698 0.28990 0.14688 1.00000
  Dy4 Dy 0.35302 0.71010 0.85312 1.00000
  Dy5 Dy 0.50000 0.00000 0.50000 1.00000
  Dy6 Dy 0.17812 0.35868 0.67812 1.00000
  Dy7 Dy 0.07949 0.16928 0.07948 1.00000
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