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Tb2SmY12

Alexandria ALEX

Alex-ID: agm005773792 · Space group: Cmme (#67)

Alexandria Database API

Basic Information

Formula
Tb2SmY12
Alex-ID
agm005773792
Elements
3
Sites
30
Space group
Cmme (#67)
Crystal system
orthorhombic
Volume
997.66
ų
Cell a
6.6962
Å
Cell b
6.6962
Å
Cell c
24.7745
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tb2SmY12
Tb
4.00 · 13.3%
Sm
2.00 · 6.7%
Y
24.00 · 80.0%

Energy & Stability

Energy above hull
0.1787
eV/atom
Formation energy
0.1739
eV/atom
Corrected total energy
-177.8718
eV
Raw total energy
-177.8718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
56.3834
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C12_71_spg67

Decomposition

Sm2Y7 Tb2Y7 TbY15

Computed at

2023-07-18 11:51:01.568877

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: agm005773792).

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 agm005773792
data_agm005773792
_cell_length_a     6.69619
_cell_length_b     6.69619
_cell_length_c     24.77445
_cell_angle_alpha  89.99967
_cell_angle_beta   89.99967
_cell_angle_gamma  116.09073
_cell_volume       997.66305
_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 0.50000 1.00000 0.26620 1.00000
  Tb2 Tb 1.00000 0.50000 0.26959 1.00000
  Tb3 Tb 0.00000 0.50000 0.73380 1.00000
  Tb4 Tb 0.50000 0.00000 0.73041 1.00000
  Sm1 Sm 0.50000 1.00000 0.99960 1.00000
  Sm2 Sm 0.00000 0.50000 0.00040 1.00000
  Y1 Y 0.50000 0.50000 0.80003 1.00000
  Y2 Y 0.00000 0.00000 0.80003 1.00000
  Y3 Y 0.75083 0.74917 0.92206 1.00000
  Y4 Y 0.25045 0.75045 0.87093 1.00000
  Y5 Y 0.00000 0.00000 0.32687 1.00000
  Y6 Y 0.24955 0.74955 0.12907 1.00000
  Y7 Y 0.76055 0.26055 0.58609 1.00000
  Y8 Y 0.50000 0.50000 0.32687 1.00000
  Y9 Y 0.24917 0.25083 0.92206 1.00000
  Y10 Y 0.74917 0.75083 0.07794 1.00000
  Y11 Y 0.26380 0.23621 0.56093 1.00000
  Y12 Y 0.73945 0.23945 0.41391 1.00000
  Y13 Y 1.00000 1.00000 0.67313 1.00000
  Y14 Y 0.23620 0.26379 0.43907 1.00000
  Y15 Y 0.25083 0.24917 0.07794 1.00000
  Y16 Y 0.76379 0.73620 0.43907 1.00000
  Y17 Y 0.73621 0.76380 0.56093 1.00000
  Y18 Y 1.00000 1.00000 0.19997 1.00000
  Y19 Y 0.23945 0.73945 0.58609 1.00000
  Y20 Y 0.50000 0.50000 0.67313 1.00000
  Y21 Y 0.74955 0.24955 0.87093 1.00000
  Y22 Y 0.50000 0.50000 0.19997 1.00000
  Y23 Y 0.26055 0.76055 0.41391 1.00000
  Y24 Y 0.75045 0.25045 0.12907 1.00000
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