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Nd4SmIn4

Alexandria ALEX

Alex-ID: agm003594652 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Nd4SmIn4
Alex-ID
agm003594652
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
576.06
ų
Cell a
7.2309
Å
Cell b
7.2309
Å
Cell c
11.0175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4SmIn4
Nd
8.00 · 44.4%
Sm
2.00 · 11.1%
In
8.00 · 44.4%

Energy & Stability

Energy above hull
0.3022
eV/atom
Formation energy
-0.1286
eV/atom
Corrected total energy
-72.0973
eV
Raw total energy
-72.0973
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.0567
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB4C4_204_spg137

Decomposition

Nd4SmIn5 Nd2SmIn3 Nd5SmIn2

Computed at

2022-04-04 20:54:21.832890

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: agm003594652).

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 agm003594652
data_agm003594652
_cell_length_a     7.23092
_cell_length_b     7.23092
_cell_length_c     11.01749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.06223
_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 0.22382 0.50000 0.92640 1.00000
  Nd2 Nd 0.77618 0.50000 0.92640 1.00000
  Nd3 Nd 0.50000 0.77618 0.07360 1.00000
  Nd4 Nd 0.50000 0.22382 0.07360 1.00000
  Nd5 Nd 0.00000 0.72382 0.42640 1.00000
  Nd6 Nd 0.00000 0.27618 0.42640 1.00000
  Nd7 Nd 0.27618 0.00000 0.57360 1.00000
  Nd8 Nd 0.72382 0.00000 0.57360 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Sm2 Sm 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.76605 0.77326 1.00000
  In2 In 0.50000 0.23395 0.77326 1.00000
  In3 In 0.76605 0.50000 0.22674 1.00000
  In4 In 0.23395 0.50000 0.22674 1.00000
  In5 In 0.26605 0.00000 0.27326 1.00000
  In6 In 0.73395 0.00000 0.27326 1.00000
  In7 In 0.00000 0.26605 0.72674 1.00000
  In8 In 0.00000 0.73395 0.72674 1.00000
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