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Nd4Sm3In4

Alexandria ALEX

Alex-ID: agm003379673 · Space group: Immm (#71)

Basic Information

Formula
Nd4Sm3In4
Alex-ID
agm003379673
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
346.76
ų
Cell a
3.7169
Å
Cell b
9.5538
Å
Cell c
11.0284
Å
α angle
115.67
°
β angle
99.70
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4Sm3In4
Nd
4.00 · 36.4%
Sm
3.00 · 27.3%
In
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-47.6462
eV
Raw total energy
-47.6462
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.5981
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_23_spg71

Decomposition

Sm2In Nd2SmIn3 Nd5SmIn2

Computed at

2022-02-09 03:31:24.976724

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: agm003379673).

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 agm003379673
data_agm003379673
_cell_length_a     3.71691
_cell_length_b     9.55381
_cell_length_c     11.02835
_cell_angle_alpha  115.66748
_cell_angle_beta   99.70155
_cell_angle_gamma  90.00000
_cell_volume       346.75555
_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 0.33662 0.15839 0.67323 1.00000
  Nd2 Nd 0.66338 0.48515 0.32677 1.00000
  Nd3 Nd 0.66338 0.84161 0.32677 1.00000
  Nd4 Nd 0.33662 0.51485 0.67323 1.00000
  Sm1 Sm 0.09464 0.09464 0.18927 1.00000
  Sm2 Sm 0.90536 0.90536 0.81073 1.00000
  Sm3 Sm 0.00000 0.50000 0.00000 1.00000
  In1 In 0.27337 0.77337 0.54673 1.00000
  In2 In 0.72663 0.22663 0.45327 1.00000
  In3 In 0.50000 0.77999 0.00000 1.00000
  In4 In 0.50000 0.22001 1.00000 1.00000
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