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Nd2Sm2In3

Alexandria ALEX

Alex-ID: agm009586202 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Nd2Sm2In3
Alex-ID
agm009586202
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
207.98
ų
Cell a
8.7580
Å
Cell b
8.7580
Å
Cell c
8.7580
Å
α angle
36.04
°
β angle
36.04
°
γ angle
36.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd2Sm2In3
Nd
2.00 · 28.6%
Sm
2.00 · 28.6%
In
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0404
eV/atom
Formation energy
-0.3777
eV/atom
Corrected total energy
-29.9445
eV
Raw total energy
-29.9445
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_548_spg12

Decomposition

Sm2In Nd2SmIn3 Nd5SmIn2

Computed at

2024-03-26 22:09:01

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: agm009586202).

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 agm009586202
data_agm009586202
_cell_length_a     8.75796
_cell_length_b     8.75796
_cell_length_c     8.75796
_cell_angle_alpha  36.03817
_cell_angle_beta   36.03817
_cell_angle_gamma  36.03817
_cell_volume       207.97731
_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 0.71205 0.71205 0.71205 1.00000
  Nd2 Nd 0.28795 0.28795 0.28795 1.00000
  Sm1 Sm 0.13437 0.13437 0.13437 1.00000
  Sm2 Sm 0.86563 0.86563 0.86563 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.56408 0.56408 0.56408 1.00000
  In3 In 0.43592 0.43592 0.43592 1.00000
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