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Nd4ScIn3

Alexandria ALEX

Alex-ID: agm005960604 · Space group: I4/mmm (#139)

Basic Information

Formula
Nd4ScIn3
Alex-ID
agm005960604
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
229.96
ų
Cell a
4.9402
Å
Cell b
4.9396
Å
Cell c
10.0510
Å
α angle
104.24
°
β angle
104.24
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4ScIn3
Sc
1.00 · 12.5%
Nd
4.00 · 50.0%
In
3.00 · 37.5%

Energy & Stability

Energy above hull
0.0590
eV/atom
Formation energy
-0.3280
eV/atom
Corrected total energy
-36.3540
eV
Raw total energy
-36.3540
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0254
eV
DOS at Fermi level
9.3228
Total magnetisation
-0.0020
μB

Additional Information

Prototype ID

AB3C4_344_spg139

Decomposition

Nd4ScIn3

Computed at

2023-10-20 03:08:24

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: agm005960604).

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 agm005960604
data_agm005960604
_cell_length_a     4.94016
_cell_length_b     4.93959
_cell_length_c     10.05096
_cell_angle_alpha  104.23644
_cell_angle_beta   104.24046
_cell_angle_gamma  89.97512
_cell_volume       229.95811
_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
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.37160 0.37168 0.74321 1.00000
  Nd2 Nd 0.62840 0.62832 0.25679 1.00000
  Nd3 Nd 0.12821 0.12841 0.25670 1.00000
  Nd4 Nd 0.87179 0.87159 0.74330 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.75105 0.25111 0.50207 1.00000
  In3 In 0.24895 0.74889 0.49793 1.00000
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