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TbSm3Y4

Alexandria ALEX

Alex-ID: agm016809018 · Space group: C2/m (#12)

Basic Information

Formula
TbSm3Y4
Alex-ID
agm016809018
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
261.74
ų
Cell a
12.1617
Å
Cell b
12.1617
Å
Cell c
6.2370
Å
α angle
75.24
°
β angle
104.76
°
γ angle
162.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSm3Y4
Tb
1.00 · 12.5%
Sm
3.00 · 37.5%
Y
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
0.0023
eV/atom
Corrected total energy
-44.6370
eV
Raw total energy
-44.6370
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
9.6277
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_345_spg12

Decomposition

Tb(SmY3)2 TbSm4Y SmY2

Computed at

2025-03-02 05:36:58

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: agm016809018).

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 agm016809018
data_agm016809018
_cell_length_a     12.16169
_cell_length_b     12.16169
_cell_length_c     6.23696
_cell_angle_alpha  75.24138
_cell_angle_beta   104.75862
_cell_angle_gamma  162.92393
_cell_volume       261.73839
_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 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.62486 0.37514 0.96064 1.00000
  Sm3 Sm 0.37514 0.62486 0.03936 1.00000
  Y1 Y 0.87479 0.12521 0.53936 1.00000
  Y2 Y 0.12521 0.87479 0.46064 1.00000
  Y3 Y 0.74977 0.25023 0.75020 1.00000
  Y4 Y 0.25023 0.74977 0.24980 1.00000
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