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NdSc3(InPd2)4

Alexandria ALEX

Alex-ID: agm062880397 · Space group: R-3m (#166)

Basic Information

Formula
NdSc3(InPd2)4
Alex-ID
agm062880397
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
299.84
ų
Cell a
16.1486
Å
Cell b
16.1486
Å
Cell c
16.1486
Å
α angle
16.60
°
β angle
16.60
°
γ angle
16.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NdSc3(InPd2)4
Nd
1.00 · 6.3%
Sc
3.00 · 18.8%
In
4.00 · 25.0%
Pd
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.7990
eV/atom
Corrected total energy
-89.1724
eV
Raw total energy
-89.1724
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
6.9669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4D8_28_spg166

Decomposition

NdInPd2 ScInPd2

Computed at

2024-11-03 02:03:24.738903

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: agm062880397).

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 agm062880397
data_agm062880397
_cell_length_a     16.14862
_cell_length_b     16.14862
_cell_length_c     16.14862
_cell_angle_alpha  16.60279
_cell_angle_beta   16.60279
_cell_angle_gamma  16.60279
_cell_volume       299.84158
_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 0.50000 0.50000 0.50000 1.00000
  Sc1 Sc 0.25432 0.25432 0.25432 1.00000
  Sc2 Sc 0.00000 0.00000 0.00000 1.00000
  Sc3 Sc 0.74568 0.74568 0.74568 1.00000
  In1 In 0.37332 0.37332 0.37332 1.00000
  In2 In 0.62668 0.62668 0.62668 1.00000
  In3 In 0.12053 0.12053 0.12053 1.00000
  In4 In 0.87947 0.87947 0.87947 1.00000
  Pd1 Pd 0.05961 0.05961 0.05961 1.00000
  Pd2 Pd 0.31344 0.31344 0.31344 1.00000
  Pd3 Pd 0.80225 0.80225 0.80225 1.00000
  Pd4 Pd 0.56677 0.56677 0.56677 1.00000
  Pd5 Pd 0.43323 0.43323 0.43323 1.00000
  Pd6 Pd 0.68656 0.68656 0.68656 1.00000
  Pd7 Pd 0.19775 0.19775 0.19775 1.00000
  Pd8 Pd 0.94039 0.94039 0.94039 1.00000
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