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Sm5(Er6In)2

Alexandria ALEX

Alex-ID: agm003371871 · Space group: C2/m (#12)

Basic Information

Formula
Sm5(Er6In)2
Alex-ID
agm003371871
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
589.77
ų
Cell a
9.2719
Å
Cell b
8.9511
Å
Cell c
8.3120
Å
α angle
91.68
°
β angle
90.00
°
γ angle
121.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5(Er6In)2
Sm
5.00 · 26.3%
Er
12.00 · 63.2%
In
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1062
eV/atom
Formation energy
-0.0061
eV/atom
Corrected total energy
-84.0276
eV
Raw total energy
-84.0276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2343
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Sm2Er7 Er2In Sm5ErIn2

Computed at

2022-02-06 23:59:43.479467

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: agm003371871).

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 agm003371871
data_agm003371871
_cell_length_a     9.27186
_cell_length_b     8.95112
_cell_length_c     8.31200
_cell_angle_alpha  91.68200
_cell_angle_beta   90.00000
_cell_angle_gamma  121.19256
_cell_volume       589.76578
_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 0.23328 0.46656 0.57614 1.00000
  Sm2 Sm 0.30532 0.61064 0.98867 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.69468 0.38936 0.01133 1.00000
  Sm5 Sm 0.76672 0.53344 0.42386 1.00000
  Er1 Er 0.92073 0.84147 0.11944 1.00000
  Er2 Er 0.03823 0.70906 0.76411 1.00000
  Er3 Er 0.67083 0.70906 0.76411 1.00000
  Er4 Er 0.18015 0.74738 0.33223 1.00000
  Er5 Er 0.56722 0.74738 0.33223 1.00000
  Er6 Er 0.44609 0.89218 0.67428 1.00000
  Er7 Er 0.55391 0.10782 0.32572 1.00000
  Er8 Er 0.81985 0.25262 0.66777 1.00000
  Er9 Er 0.43278 0.25262 0.66777 1.00000
  Er10 Er 0.96177 0.29094 0.23589 1.00000
  Er11 Er 0.32917 0.29094 0.23589 1.00000
  Er12 Er 0.07927 0.15853 0.88056 1.00000
  In1 In 0.67873 0.00000 1.00000 1.00000
  In2 In 0.32127 1.00000 0.00000 1.00000
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