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Tb2Sm2Y5

Alexandria ALEX

Alex-ID: agm008977784 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tb2Sm2Y5
Alex-ID
agm008977784
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.43
ų
Cell a
8.0017
Å
Cell b
8.0017
Å
Cell c
8.0138
Å
α angle
72.55
°
β angle
72.55
°
γ angle
36.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2Sm2Y5
Tb
2.00 · 22.2%
Sm
2.00 · 22.2%
Y
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0203
eV/atom
Corrected total energy
-50.8445
eV
Raw total energy
-50.8445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7252
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_268_spg12

Decomposition

Tb2Sm3Y4 Tb(SmY3)2 Tb5Y

Computed at

2024-05-10 21:12:55.783808

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: agm008977784).

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 agm008977784
data_agm008977784
_cell_length_a     8.00173
_cell_length_b     8.00173
_cell_length_c     8.01380
_cell_angle_alpha  72.55409
_cell_angle_beta   72.55409
_cell_angle_gamma  36.92162
_cell_volume       292.43195
_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 0.22255 0.22255 0.66577 1.00000
  Tb2 Tb 0.77745 0.77745 0.33423 1.00000
  Sm1 Sm 0.55617 0.55617 0.66646 1.00000
  Sm2 Sm 0.44383 0.44383 0.33354 1.00000
  Y1 Y 0.88827 0.88827 0.66624 1.00000
  Y2 Y 0.11173 0.11173 0.33376 1.00000
  Y3 Y 0.66678 0.66678 0.00002 1.00000
  Y4 Y 0.33322 0.33322 0.99998 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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