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Sm3In5

Alexandria ALEX

Alex-ID: agm003220366 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sm3In5
Alex-ID
agm003220366
Elements
2
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
435.33
ų
Cell a
6.5018
Å
Cell b
6.5018
Å
Cell c
10.5117
Å
α angle
90.00
°
β angle
90.00
°
γ angle
101.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3In5
Sm
6.00 · 37.5%
In
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.4843
eV/atom
Corrected total energy
-63.7859
eV
Raw total energy
-63.7859
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0135
eV
DOS at Fermi level
9.7947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5_67_spg63

Decomposition

Sm3In5

Computed at

2021-12-06 08:19:26.840660

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: agm003220366).

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 agm003220366
data_agm003220366
_cell_length_a     6.50181
_cell_length_b     6.50181
_cell_length_c     10.51168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.57178
_cell_volume       435.33338
_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 0.62461 0.62461 0.25000 1.00000
  Sm2 Sm 0.37539 0.37539 0.75000 1.00000
  Sm3 Sm 0.20349 0.79651 0.50000 1.00000
  Sm4 Sm 0.20349 0.79651 0.00000 1.00000
  Sm5 Sm 0.79651 0.20349 0.50000 1.00000
  Sm6 Sm 0.79651 0.20349 0.00000 1.00000
  In1 In 0.00855 0.00855 0.25000 1.00000
  In2 In 0.99145 0.99145 0.75000 1.00000
  In3 In 0.30849 0.30849 0.04630 1.00000
  In4 In 0.69151 0.69151 0.95370 1.00000
  In5 In 0.30849 0.30849 0.45370 1.00000
  In6 In 0.69151 0.69151 0.54630 1.00000
  In7 In 0.50547 0.07611 0.25000 1.00000
  In8 In 0.92389 0.49453 0.75000 1.00000
  In9 In 0.49453 0.92389 0.75000 1.00000
  In10 In 0.07611 0.50547 0.25000 1.00000
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