Navigation

HEAS Data Platform · Materials Science Database

Na2Cd(PPt4)3

Alexandria ALEX

Alex-ID: agm004495072 · Space group: R-3m (#166)

Basic Information

Formula
Na2Cd(PPt4)3
Alex-ID
agm004495072
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
300.90
ų
Cell a
6.7812
Å
Cell b
6.7812
Å
Cell c
6.7812
Å
α angle
80.77
°
β angle
80.77
°
γ angle
80.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd(PPt4)3
Na
2.00 · 11.1%
Cd
1.00 · 5.6%
P
3.00 · 16.7%
Pt
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2490
eV/atom
Formation energy
-0.1433
eV/atom
Corrected total energy
-95.4276
eV
Raw total energy
-95.4276
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6727
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_106_spg166

Decomposition

NaPPt3 CdPPt5 Pt

Computed at

2022-06-20 11:12:00.040177

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: agm004495072).

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 agm004495072
data_agm004495072
_cell_length_a     6.78122
_cell_length_b     6.78122
_cell_length_c     6.78122
_cell_angle_alpha  80.77194
_cell_angle_beta   80.77194
_cell_angle_gamma  80.77194
_cell_volume       300.89974
_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
  Na1 Na 0.58693 0.58693 0.58693 1.00000
  Na2 Na 0.41307 0.41307 0.41307 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.50000 0.00000 1.00000
  P3 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.35039 0.35039 0.90925 1.00000
  Pt2 Pt 0.82025 0.82025 0.35664 1.00000
  Pt3 Pt 0.35664 0.82025 0.82025 1.00000
  Pt4 Pt 0.90925 0.35039 0.35039 1.00000
  Pt5 Pt 0.82025 0.35664 0.82025 1.00000
  Pt6 Pt 0.35039 0.90925 0.35039 1.00000
  Pt7 Pt 0.64961 0.64961 0.09075 1.00000
  Pt8 Pt 0.17975 0.17975 0.64336 1.00000
  Pt9 Pt 0.64336 0.17975 0.17975 1.00000
  Pt10 Pt 0.09075 0.64961 0.64961 1.00000
  Pt11 Pt 0.17975 0.64336 0.17975 1.00000
  Pt12 Pt 0.64961 0.09075 0.64961 1.00000
Get direct link