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Sm5Er2In5

Alexandria ALEX

Alex-ID: agm003374723 · Space group: C2/m (#12)

Basic Information

Formula
Sm5Er2In5
Alex-ID
agm003374723
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
347.75
ų
Cell a
5.2159
Å
Cell b
6.4199
Å
Cell c
12.0794
Å
α angle
108.04
°
β angle
90.00
°
γ angle
113.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm5Er2In5
Sm
5.00 · 41.7%
Er
2.00 · 16.7%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.2958
eV/atom
Corrected total energy
-50.1412
eV
Raw total energy
-50.1412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
12.1542
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A2B5C5_47_spg12

Decomposition

Er2In Sm3ErIn2 SmIn

Computed at

2022-02-08 19:21:28.435222

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: agm003374723).

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 agm003374723
data_agm003374723
_cell_length_a     5.21587
_cell_length_b     6.41992
_cell_length_c     12.07940
_cell_angle_alpha  108.03508
_cell_angle_beta   90.00000
_cell_angle_gamma  113.96792
_cell_volume       347.74612
_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 0.50000 1.00000
  Sm2 Sm 0.65456 0.30911 0.99950 1.00000
  Sm3 Sm 0.63535 0.27070 0.27384 1.00000
  Sm4 Sm 0.36465 0.72930 0.72616 1.00000
  Sm5 Sm 0.34544 0.69089 0.00050 1.00000
  Er1 Er 0.07154 0.14309 0.75762 1.00000
  Er2 Er 0.92846 0.85691 0.24238 1.00000
  In1 In 0.17027 0.34055 0.46127 1.00000
  In2 In 0.72815 0.45630 0.76937 1.00000
  In3 In 0.27185 0.54370 0.23063 1.00000
  In4 In 0.82973 0.65945 0.53873 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
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