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HEAS Data Platform · Materials Science Database

Sm7Y5

Alexandria ALEX

Alex-ID: agm026790686 · Space group: P-1 (#2)

Basic Information

Formula
Sm7Y5
Alex-ID
agm026790686
Elements
2
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
398.50
ų
Cell a
6.2893
Å
Cell b
7.2697
Å
Cell c
8.9650
Å
α angle
90.00
°
β angle
76.46
°
γ angle
90.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Y5
Sm
7.00 · 58.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0086
eV/atom
Formation energy
0.0037
eV/atom
Corrected total energy
-65.3361
eV
Raw total energy
-65.3361
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0198
eV
DOS at Fermi level
16.5847
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B7_643_spg2

Decomposition

Sm2Y SmY2

Computed at

2025-03-01 00:35:48

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: agm026790686).

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 agm026790686
data_agm026790686
_cell_length_a     6.28928
_cell_length_b     7.26972
_cell_length_c     8.96495
_cell_angle_alpha  90.00462
_cell_angle_beta   76.46132
_cell_angle_gamma  90.05979
_cell_volume       398.49911
_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 0.49954 0.74895 0.49976 1.00000
  Sm2 Sm 0.00000 0.00000 0.50000 1.00000
  Sm3 Sm 0.50046 0.25105 0.50024 1.00000
  Sm4 Sm 0.22244 0.99991 0.83322 1.00000
  Sm5 Sm 0.72247 0.24986 0.83406 1.00000
  Sm6 Sm 0.27753 0.75014 0.16594 1.00000
  Sm7 Sm 0.77756 0.00009 0.16678 1.00000
  Y1 Y 0.22173 0.49989 0.83455 1.00000
  Y2 Y 0.00000 0.50000 0.50000 1.00000
  Y3 Y 0.72130 0.74810 0.83333 1.00000
  Y4 Y 0.27870 0.25190 0.16667 1.00000
  Y5 Y 0.77827 0.50011 0.16545 1.00000
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