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SmEr5In6

Alexandria ALEX

Alex-ID: agm006115963 · Space group: Cmmm (#65)

Basic Information

Formula
SmEr5In6
Alex-ID
agm006115963
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
315.83
ų
Cell a
5.3042
Å
Cell b
7.4808
Å
Cell c
8.3897
Å
α angle
90.00
°
β angle
71.57
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmEr5In6
In
6.00 · 50.0%
Sm
1.00 · 8.3%
Er
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0007
eV/atom
Formation energy
-0.4334
eV/atom
Corrected total energy
-49.3566
eV
Raw total energy
-49.3566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
5.5907
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

SmErIn2 ErIn

Computed at

2023-08-28 21:15:45.921912

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: agm006115963).

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 agm006115963
data_agm006115963
_cell_length_a     5.30415
_cell_length_b     7.48084
_cell_length_c     8.38968
_cell_angle_alpha  90.00010
_cell_angle_beta   71.57206
_cell_angle_gamma  90.00032
_cell_volume       315.82835
_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
  In1 In 0.83130 0.74613 0.33749 1.00000
  In2 In 0.83122 0.25387 0.33749 1.00000
  In3 In 0.50009 0.25296 1.00000 1.00000
  In4 In 0.49991 0.74704 0.00000 1.00000
  In5 In 0.16878 0.74613 0.66251 1.00000
  In6 In 0.16870 0.25387 0.66251 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66451 0.50000 0.67098 1.00000
  Er2 Er 0.33258 0.00000 0.33485 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66742 1.00000 0.66515 1.00000
  Er5 Er 0.33549 0.50000 0.32902 1.00000
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