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Tb2Sm3Dy

Alexandria ALEX

Alex-ID: agm003409150 · Space group: Cmcm (#63)

Basic Information

Formula
Tb2Sm3Dy
Alex-ID
agm003409150
Elements
3
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
391.55
ų
Cell a
11.6153
Å
Cell b
6.2410
Å
Cell c
6.2410
Å
α angle
120.06
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm3Dy
Tb
4.00 · 33.3%
Sm
6.00 · 50.0%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0069
eV/atom
Formation energy
-0.0046
eV/atom
Corrected total energy
-56.1330
eV
Raw total energy
-56.1330
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.8060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_727_spg193

Decomposition

Tb(SmDy3)2 Tb2Sm Sm

Computed at

2022-02-23 00:42:24.639963

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: agm003409150).

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 agm003409150
data_agm003409150
_cell_length_a     11.61528
_cell_length_b     6.24099
_cell_length_c     6.24099
_cell_angle_alpha  120.06435
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       391.54884
_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 0.71960 0.16745 0.50087 1.00000
  Tb2 Tb 0.21960 0.49913 0.83255 1.00000
  Tb3 Tb 0.21960 0.83255 0.49913 1.00000
  Tb4 Tb 0.71960 0.50087 0.16745 1.00000
  Sm1 Sm 0.46968 0.16570 0.83279 1.00000
  Sm2 Sm 0.96968 0.16721 0.83430 1.00000
  Sm3 Sm 0.46973 0.49914 0.49914 1.00000
  Sm4 Sm 0.96973 0.50086 0.50086 1.00000
  Sm5 Sm 0.96968 0.83430 0.16721 1.00000
  Sm6 Sm 0.46968 0.83279 0.16570 1.00000
  Dy1 Dy 0.71960 0.83397 0.83397 1.00000
  Dy2 Dy 0.21960 0.16603 0.16603 1.00000
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