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TbSm3Y2

Alexandria ALEX

Alex-ID: agm005583274 · Space group: P-1 (#2)

Basic Information

Formula
TbSm3Y2
Alex-ID
agm005583274
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
396.26
ų
Cell a
7.2546
Å
Cell b
10.3044
Å
Cell c
7.2526
Å
α angle
79.90
°
β angle
119.98
°
γ angle
121.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3Y2
Tb
2.00 · 16.7%
Sm
6.00 · 50.0%
Y
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-63.4193
eV
Raw total energy
-63.4193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0143
eV
DOS at Fermi level
15.1100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2372_spg2

Decomposition

Tb2Sm3Y4 Tb(SmY3)2 TbSm4Y

Computed at

2023-08-29 23:07:44.335004

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: agm005583274).

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 agm005583274
data_agm005583274
_cell_length_a     7.25465
_cell_length_b     10.30440
_cell_length_c     7.25264
_cell_angle_alpha  79.89542
_cell_angle_beta   119.98353
_cell_angle_gamma  121.80033
_cell_volume       396.26165
_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 0.25053 0.00041 0.25041 1.00000
  Tb2 Tb 0.74947 0.99959 0.74959 1.00000
  Sm1 Sm 0.25059 0.00048 0.75015 1.00000
  Sm2 Sm 0.74941 0.99952 0.24985 1.00000
  Sm3 Sm 0.80521 0.66704 0.86069 1.00000
  Sm4 Sm 0.19535 0.33364 0.63927 1.00000
  Sm5 Sm 0.80465 0.66636 0.36073 1.00000
  Sm6 Sm 0.19479 0.33296 0.13931 1.00000
  Y1 Y 0.30504 0.66732 0.36057 1.00000
  Y2 Y 0.30457 0.66645 0.86029 1.00000
  Y3 Y 0.69543 0.33355 0.13971 1.00000
  Y4 Y 0.69496 0.33268 0.63943 1.00000
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