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Sm7Y2

Alexandria ALEX

Alex-ID: agm009707706 · Space group: C2/m (#12)

Basic Information

Formula
Sm7Y2
Alex-ID
agm009707706
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
300.81
ų
Cell a
6.2592
Å
Cell b
6.2592
Å
Cell c
10.8497
Å
α angle
73.24
°
β angle
73.24
°
γ angle
48.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm7Y2
Sm
7.00 · 77.8%
Y
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0200
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-45.8371
eV
Raw total energy
-45.8371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0088
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_40_spg12

Decomposition

Sm2Y Sm

Computed at

2024-05-15 23:59:11.154968

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: agm009707706).

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 agm009707706
data_agm009707706
_cell_length_a     6.25924
_cell_length_b     6.25924
_cell_length_c     10.84970
_cell_angle_alpha  73.23810
_cell_angle_beta   73.23810
_cell_angle_gamma  48.23438
_cell_volume       300.80644
_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 0.66598 0.66598 0.27858 1.00000
  Sm2 Sm 0.33402 0.33402 0.72142 1.00000
  Sm3 Sm 0.00005 0.00005 0.16692 1.00000
  Sm4 Sm 0.99995 0.99995 0.83308 1.00000
  Sm5 Sm 0.00000 0.00000 0.50000 1.00000
  Sm6 Sm 0.66717 0.66717 0.94386 1.00000
  Sm7 Sm 0.33283 0.33283 0.05614 1.00000
  Y1 Y 0.66693 0.66693 0.61071 1.00000
  Y2 Y 0.33307 0.33307 0.38929 1.00000
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