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TbSmY3

Alexandria ALEX

Alex-ID: agm003705335 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
TbSmY3
Alex-ID
agm003705335
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
353.77
ų
Cell a
3.6337
Å
Cell b
8.5088
Å
Cell c
11.7104
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TbSmY3
Tb
2.00 · 20.0%
Sm
2.00 · 20.0%
Y
6.00 · 60.0%

Energy & Stability

Energy above hull
0.3129
eV/atom
Formation energy
0.3062
eV/atom
Corrected total energy
-54.4282
eV
Raw total energy
-54.4282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0107
eV
DOS at Fermi level
16.6826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4958_spg63

Decomposition

Tb2Sm3Y4 Tb(SmY3)2 Tb5Y

Computed at

2022-04-18 03:51:18.176276

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: agm003705335).

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 agm003705335
data_agm003705335
_cell_length_a     3.63367
_cell_length_b     8.50876
_cell_length_c     11.71040
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.28289
_cell_volume       353.77403
_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 0.32424 0.14754 0.25000 1.00000
  Tb2 Tb 0.67576 0.85246 0.75000 1.00000
  Sm1 Sm 0.99688 0.48912 0.25000 1.00000
  Sm2 Sm 0.00312 0.51088 0.75000 1.00000
  Y1 Y 0.84560 0.19204 0.00037 1.00000
  Y2 Y 0.15440 0.80796 0.99963 1.00000
  Y3 Y 0.84560 0.19204 0.49963 1.00000
  Y4 Y 0.15440 0.80796 0.50037 1.00000
  Y5 Y 0.66485 0.82734 0.25000 1.00000
  Y6 Y 0.33515 0.17266 0.75000 1.00000
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