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Nd4CdNi(PtO6)2

Alexandria ALEX

Alex-ID: agm011267992 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Nd4CdNi(PtO6)2
Alex-ID
agm011267992
Elements
5
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
262.69
ų
Cell a
5.5388
Å
Cell b
5.9275
Å
Cell c
8.0014
Å
α angle
90.17
°
β angle
89.83
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Nd4CdNi(PtO6)2
Nd
4.00 · 20.0%
Cd
1.00 · 5.0%
Ni
1.00 · 5.0%
Pt
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0251
eV/atom
Formation energy
-2.4403
eV/atom
Corrected total energy
-146.2780
eV
Raw total energy
-135.6865
eV

Electronic Structure

Indirect band gap
1.3332
eV
Direct band gap
1.3384
eV
DOS at Fermi level
-0.0002
Total magnetisation
1.9909
μB

Additional Information

Prototype ID

ABC2D4E12_3_spg1

Decomposition

Cd6PtO8 Nd2NiPtO6 Nd2Pt2O7 Nd2O3

Computed at

2024-05-04 19:09:16.752859

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: agm011267992).

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 agm011267992
data_agm011267992
_cell_length_a     5.53881
_cell_length_b     5.92749
_cell_length_c     8.00139
_cell_angle_alpha  90.16984
_cell_angle_beta   89.83141
_cell_angle_gamma  90.01933
_cell_volume       262.69303
_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 0.02082 0.56953 0.75533 1.00000
  Nd2 Nd 0.47551 0.07341 0.75678 1.00000
  Nd3 Nd 0.97918 0.43047 0.24467 1.00000
  Nd4 Nd 0.52449 0.92659 0.24322 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.87711 0.95344 0.76398 1.00000
  O2 O 0.61148 0.45885 0.74635 1.00000
  O3 O 0.12289 0.04656 0.23602 1.00000
  O4 O 0.38852 0.54115 0.25365 1.00000
  O5 O 0.18784 0.29600 0.94406 1.00000
  O6 O 0.32913 0.79164 0.56929 1.00000
  O7 O 0.79994 0.68073 0.43709 1.00000
  O8 O 0.69677 0.19634 0.05025 1.00000
  O9 O 0.81216 0.70400 0.05594 1.00000
  O10 O 0.67087 0.20836 0.43071 1.00000
  O11 O 0.20006 0.31927 0.56291 1.00000
  O12 O 0.30323 0.80366 0.94975 1.00000
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