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Nd3Sm3In2

Alexandria ALEX

Alex-ID: agm009707884 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Nd3Sm3In2
Alex-ID
agm009707884
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
495.32
ų
Cell a
5.5525
Å
Cell b
6.0786
Å
Cell c
14.6755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd3Sm3In2
Nd
6.00 · 37.5%
Sm
6.00 · 37.5%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.1741
eV/atom
Corrected total energy
-70.8391
eV
Raw total energy
-70.8391
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
19.1354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C3_178_spg2

Decomposition

NdSm5In2 Nd5SmIn2

Computed at

2024-03-26 17:43:03

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: agm009707884).

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 agm009707884
data_agm009707884
_cell_length_a     5.55245
_cell_length_b     6.07862
_cell_length_c     14.67555
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.31812
_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
  Nd1 Nd 0.00000 0.14370 0.36789 1.00000
  Nd2 Nd 0.50000 0.85630 0.86789 1.00000
  Nd3 Nd 0.00000 0.14370 0.63211 1.00000
  Nd4 Nd 0.50000 0.85630 0.13211 1.00000
  Nd5 Nd 0.50000 0.29997 0.50000 1.00000
  Nd6 Nd 0.00000 0.70003 0.00000 1.00000
  Sm1 Sm 0.50000 0.31641 0.24708 1.00000
  Sm2 Sm 0.00000 0.68359 0.74708 1.00000
  Sm3 Sm 0.50000 0.31641 0.75292 1.00000
  Sm4 Sm 0.00000 0.68359 0.25292 1.00000
  Sm5 Sm 0.00000 0.68878 0.50000 1.00000
  Sm6 Sm 0.50000 0.31122 0.00000 1.00000
  In1 In 0.00000 0.18474 0.86850 1.00000
  In2 In 0.50000 0.81526 0.36850 1.00000
  In3 In 0.00000 0.18474 0.13150 1.00000
  In4 In 0.50000 0.81526 0.63150 1.00000
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