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SmEr6

Alexandria ALEX

Alex-ID: agm005547239 · Space group: P4/nbm (#125)

Basic Information

Formula
SmEr6
Alex-ID
agm005547239
Elements
2
Sites
14
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
455.67
ų
Cell a
6.4668
Å
Cell b
6.4668
Å
Cell c
10.8962
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr6
Sm
2.00 · 14.3%
Er
12.00 · 85.7%

Energy & Stability

Energy above hull
0.2727
eV/atom
Formation energy
0.2682
eV/atom
Corrected total energy
-60.4470
eV
Raw total energy
-60.4470
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
22.0708
Total magnetisation
0.0722
μB

Additional Information

Prototype ID

AB6_102_spg125

Decomposition

SmEr8 Sm2Er7

Computed at

2023-05-29 09:42:10.194939

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: agm005547239).

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 agm005547239
data_agm005547239
_cell_length_a     6.46681
_cell_length_b     6.46681
_cell_length_c     10.89619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       455.67434
_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 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.00000 1.00000
  Er1 Er 0.50000 0.50000 0.14173 1.00000
  Er2 Er 0.00000 0.00000 0.14173 1.00000
  Er3 Er 0.00000 0.00000 0.85827 1.00000
  Er4 Er 0.50000 0.50000 0.85827 1.00000
  Er5 Er 0.83151 0.66849 0.36315 1.00000
  Er6 Er 0.33151 0.83151 0.36315 1.00000
  Er7 Er 0.66849 0.16849 0.36315 1.00000
  Er8 Er 0.16849 0.33151 0.36315 1.00000
  Er9 Er 0.66849 0.83151 0.63685 1.00000
  Er10 Er 0.16849 0.66849 0.63685 1.00000
  Er11 Er 0.83151 0.33151 0.63685 1.00000
  Er12 Er 0.33151 0.16849 0.63685 1.00000
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