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HEAS Data Platform · Materials Science Database

Sm2Y12Tm

Alexandria ALEX

Alex-ID: agm005773064 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Sm2Y12Tm
Alex-ID
agm005773064
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,044.41
ų
Cell a
6.4508
Å
Cell b
6.4508
Å
Cell c
25.0985
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y12Tm
Sm
4.00 · 13.3%
Y
24.00 · 80.0%
Tm
2.00 · 6.7%

Energy & Stability

Energy above hull
0.3525
eV/atom
Formation energy
0.3459
eV/atom
Corrected total energy
-172.5733
eV
Raw total energy
-172.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.7629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_70_spg125

Decomposition

Sm2Y7 Y5Tm

Computed at

2023-07-23 11:07:17.184288

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: agm005773064).

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 agm005773064
data_agm005773064
_cell_length_a     6.45078
_cell_length_b     6.45078
_cell_length_c     25.09853
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1044.41354
_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
  Sm1 Sm 0.50000 0.00000 0.27270 1.00000
  Sm2 Sm 0.00000 0.50000 0.27270 1.00000
  Sm3 Sm 0.00000 0.50000 0.72730 1.00000
  Sm4 Sm 0.50000 0.00000 0.72730 1.00000
  Y1 Y 0.50000 0.50000 0.78549 1.00000
  Y2 Y 0.00000 0.00000 0.78549 1.00000
  Y3 Y 0.68514 0.81486 0.88573 1.00000
  Y4 Y 0.18514 0.68514 0.88573 1.00000
  Y5 Y 0.00000 0.00000 0.33898 1.00000
  Y6 Y 0.31486 0.81486 0.11427 1.00000
  Y7 Y 0.83134 0.33134 0.56115 1.00000
  Y8 Y 0.50000 0.50000 0.33898 1.00000
  Y9 Y 0.31486 0.18514 0.88573 1.00000
  Y10 Y 0.81486 0.68514 0.11427 1.00000
  Y11 Y 0.33134 0.16866 0.56115 1.00000
  Y12 Y 0.66866 0.16866 0.43885 1.00000
  Y13 Y 0.00000 0.00000 0.66102 1.00000
  Y14 Y 0.16866 0.33134 0.43885 1.00000
  Y15 Y 0.18514 0.31486 0.11427 1.00000
  Y16 Y 0.83134 0.66866 0.43885 1.00000
  Y17 Y 0.66866 0.83134 0.56115 1.00000
  Y18 Y 0.00000 0.00000 0.21451 1.00000
  Y19 Y 0.16866 0.66866 0.56115 1.00000
  Y20 Y 0.50000 0.50000 0.66102 1.00000
  Y21 Y 0.81486 0.31486 0.88573 1.00000
  Y22 Y 0.50000 0.50000 0.21451 1.00000
  Y23 Y 0.33134 0.83134 0.43885 1.00000
  Y24 Y 0.68514 0.18514 0.11427 1.00000
  Tm1 Tm 0.50000 0.00000 0.00000 1.00000
  Tm2 Tm 0.00000 0.50000 0.00000 1.00000
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