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Sm2Y12Er

Alexandria ALEX

Alex-ID: agm005773238 · Space group: Pmmm (#47)

Alexandria Database API

Basic Information

Formula
Sm2Y12Er
Alex-ID
agm005773238
Elements
3
Sites
30
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
1,001.89
ų
Cell a
6.7073
Å
Cell b
6.7073
Å
Cell c
24.8193
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2Y12Er
Sm
4.00 · 13.3%
Y
24.00 · 80.0%
Er
2.00 · 6.7%

Energy & Stability

Energy above hull
0.1773
eV/atom
Formation energy
0.1708
eV/atom
Corrected total energy
-178.0097
eV
Raw total energy
-178.0097
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
55.0364
Total magnetisation
0.0029
μB

Additional Information

Prototype ID

AB2C12_76_spg47

Decomposition

Sm2Y7 Y5Er

Computed at

2023-07-20 13:37:57.092667

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: agm005773238).

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 agm005773238
data_agm005773238
_cell_length_a     6.70728
_cell_length_b     6.70728
_cell_length_c     24.81928
_cell_angle_alpha  89.99981
_cell_angle_beta   89.99981
_cell_angle_gamma  116.19413
_cell_volume       1001.89392
_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 1.00000 0.26695 1.00000
  Sm2 Sm 1.00000 0.50000 0.26704 1.00000
  Sm3 Sm 0.00000 0.50000 0.73305 1.00000
  Sm4 Sm 0.50000 0.00000 0.73296 1.00000
  Y1 Y 0.50000 0.50000 0.80191 1.00000
  Y2 Y 0.00000 0.00000 0.80191 1.00000
  Y3 Y 0.75002 0.74998 0.92385 1.00000
  Y4 Y 0.25002 0.75002 0.87388 1.00000
  Y5 Y 1.00000 1.00000 0.32650 1.00000
  Y6 Y 0.24998 0.74998 0.12612 1.00000
  Y7 Y 0.75025 0.25025 0.58572 1.00000
  Y8 Y 0.50000 0.50000 0.32650 1.00000
  Y9 Y 0.24998 0.25002 0.92385 1.00000
  Y10 Y 0.74998 0.75002 0.07615 1.00000
  Y11 Y 0.25032 0.24968 0.56183 1.00000
  Y12 Y 0.74975 0.24975 0.41428 1.00000
  Y13 Y 0.00000 0.00000 0.67350 1.00000
  Y14 Y 0.24968 0.25032 0.43817 1.00000
  Y15 Y 0.25002 0.24998 0.07615 1.00000
  Y16 Y 0.75032 0.74968 0.43817 1.00000
  Y17 Y 0.74968 0.75032 0.56183 1.00000
  Y18 Y 1.00000 1.00000 0.19809 1.00000
  Y19 Y 0.24975 0.74975 0.58572 1.00000
  Y20 Y 0.50000 0.50000 0.67350 1.00000
  Y21 Y 0.74999 0.24999 0.87388 1.00000
  Y22 Y 0.50000 0.50000 0.19809 1.00000
  Y23 Y 0.25025 0.75025 0.41428 1.00000
  Y24 Y 0.75001 0.25001 0.12612 1.00000
  Er1 Er 0.50000 0.00000 1.00000 1.00000
  Er2 Er 1.00000 0.50000 0.00000 1.00000
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