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Sm5Er2

Alexandria ALEX

Alex-ID: agm009721901 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Er2
Alex-ID
agm009721901
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
229.29
ų
Cell a
6.2177
Å
Cell b
6.2177
Å
Cell c
8.0291
Å
α angle
82.59
°
β angle
97.41
°
γ angle
131.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Er2
Sm
5.00 · 71.4%
Er
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0233
eV/atom
Formation energy
0.0213
eV/atom
Corrected total energy
-32.5942
eV
Raw total energy
-32.5942
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.8050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_110_spg1

Decomposition

SmEr2 Sm

Computed at

2025-05-08 19:56:58

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: agm009721901).

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 agm009721901
data_agm009721901
_cell_length_a     6.21768
_cell_length_b     6.21768
_cell_length_c     8.02910
_cell_angle_alpha  82.59375
_cell_angle_beta   97.40625
_cell_angle_gamma  131.74074
_cell_volume       229.28839
_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 0.00000 0.00000 0.50000 1.00000
  Sm2 Sm 0.28636 0.71364 0.35449 1.00000
  Sm3 Sm 0.71364 0.28636 0.64551 1.00000
  Sm4 Sm 0.42810 0.57190 0.78771 1.00000
  Sm5 Sm 0.57190 0.42810 0.21229 1.00000
  Er1 Er 0.14279 0.85721 0.93000 1.00000
  Er2 Er 0.85721 0.14279 0.07000 1.00000
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