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Sm2(ErSc)5

Alexandria ALEX

Alex-ID: agm003374480 · Space group: C2/m (#12)

Basic Information

Formula
Sm2(ErSc)5
Alex-ID
agm003374480
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.65
ų
Cell a
4.8366
Å
Cell b
7.6655
Å
Cell c
10.8251
Å
α angle
115.11
°
β angle
90.00
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2(ErSc)5
Sm
2.00 · 16.7%
Er
5.00 · 41.7%
Sc
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1040
eV/atom
Formation energy
0.0531
eV/atom
Corrected total energy
-63.2821
eV
Raw total energy
-63.2821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0115
eV
DOS at Fermi level
18.2393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

Sm2Er7 SmEr8 SmErSc6

Computed at

2022-02-08 21:50:35.512240

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: agm003374480).

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 agm003374480
data_agm003374480
_cell_length_a     4.83660
_cell_length_b     7.66547
_cell_length_c     10.82514
_cell_angle_alpha  115.10760
_cell_angle_beta   90.00000
_cell_angle_gamma  108.38977
_cell_volume       340.64871
_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 0.08334 0.16667 0.74547 1.00000
  Sm2 Sm 0.91666 0.83333 0.25453 1.00000
  Er1 Er 0.50000 0.00000 0.50000 1.00000
  Er2 Er 0.66490 0.32979 0.99977 1.00000
  Er3 Er 0.58819 0.17638 0.25229 1.00000
  Er4 Er 0.41181 0.82362 0.74771 1.00000
  Er5 Er 0.33510 0.67021 0.00023 1.00000
  Sc1 Sc 0.17117 0.34234 0.50109 1.00000
  Sc2 Sc 0.75133 0.50266 0.74695 1.00000
  Sc3 Sc 0.24867 0.49734 0.25305 1.00000
  Sc4 Sc 0.82883 0.65766 0.49891 1.00000
  Sc5 Sc 0.00000 0.00000 0.00000 1.00000
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