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SrNdPd6

Alexandria ALEX

Alex-ID: agm003776552 · Space group: Pm-3 (#200)

Basic Information

Formula
SrNdPd6
Alex-ID
agm003776552
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
157.57
ų
Cell a
5.4012
Å
Cell b
5.4012
Å
Cell c
5.4012
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrNdPd6
Sr
1.00 · 12.5%
Nd
1.00 · 12.5%
Pd
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2775
eV/atom
Formation energy
-0.3611
eV/atom
Corrected total energy
-40.5079
eV
Raw total energy
-40.5079
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7776
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

SrPd3 NdPd3

Computed at

2022-04-20 06:56:24.204023

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: agm003776552).

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 agm003776552
data_agm003776552
_cell_length_a     5.40122
_cell_length_b     5.40122
_cell_length_c     5.40122
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       157.57084
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.75167 0.00000 1.00000
  Pd2 Pd 0.75167 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.24833 1.00000
  Pd4 Pd 0.24833 0.00000 0.50000 1.00000
  Pd5 Pd 0.50000 0.24833 0.00000 1.00000
  Pd6 Pd 0.00000 0.50000 0.75167 1.00000
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