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Sm13Er3

Alexandria ALEX

Alex-ID: agm007804551 · Space group: Amm2 (#38)

Basic Information

Formula
Sm13Er3
Alex-ID
agm007804551
Elements
2
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
529.73
ų
Cell a
7.2162
Å
Cell b
7.2162
Å
Cell c
10.1727
Å
α angle
90.00
°
β angle
90.00
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm13Er3
Sm
13.00 · 81.3%
Er
3.00 · 18.8%

Energy & Stability

Energy above hull
0.0204
eV/atom
Formation energy
0.0190
eV/atom
Corrected total energy
-74.7901
eV
Raw total energy
-74.7900
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
21.8247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B13_7_spg38

Decomposition

SmEr2 Sm

Computed at

2024-05-15 15:06:02.293708

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: agm007804551).

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 agm007804551
data_agm007804551
_cell_length_a     7.21621
_cell_length_b     7.21621
_cell_length_c     10.17271
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98397
_cell_volume       529.73082
_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 0.99927 0.50072 0.74891 1.00000
  Sm2 Sm 0.50074 0.50074 0.74891 1.00000
  Sm3 Sm 0.50072 0.99927 0.74891 1.00000
  Sm4 Sm 0.24864 0.75124 0.50000 1.00000
  Sm5 Sm 0.75124 0.24864 0.50000 1.00000
  Sm6 Sm 0.24838 0.24838 0.50000 1.00000
  Sm7 Sm 0.99927 0.50072 0.25109 1.00000
  Sm8 Sm 0.50074 0.50074 0.25109 1.00000
  Sm9 Sm 0.50072 0.99927 0.25109 1.00000
  Sm10 Sm 0.75129 0.75129 0.00000 1.00000
  Sm11 Sm 0.24868 0.75150 0.00000 1.00000
  Sm12 Sm 0.75150 0.24868 0.00000 1.00000
  Sm13 Sm 0.24880 0.24880 0.00000 1.00000
  Er1 Er 0.99909 0.99909 0.74898 1.00000
  Er2 Er 0.75182 0.75182 0.50000 1.00000
  Er3 Er 0.99909 0.99909 0.25102 1.00000
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