Navigation

HEAS Data Platform · Materials Science Database

Na2Cd5Pt

Alexandria ALEX

Alex-ID: agm006019656 · Space group: I4mm (#107)

Basic Information

Formula
Na2Cd5Pt
Alex-ID
agm006019656
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
230.31
ų
Cell a
6.0878
Å
Cell b
6.0878
Å
Cell c
7.5616
Å
α angle
66.24
°
β angle
66.23
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cd5Pt
Na
2.00 · 25.0%
Cd
5.00 · 62.5%
Pt
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.0946
eV/atom
Corrected total energy
-14.1010
eV
Raw total energy
-14.1010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0606
eV
DOS at Fermi level
3.3297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_424_spg107

Decomposition

Cd4Pt NaCd2 Na6Cd16Pt7

Computed at

2023-09-09 09:51:19

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: agm006019656).

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 agm006019656
data_agm006019656
_cell_length_a     6.08779
_cell_length_b     6.08779
_cell_length_c     7.56157
_cell_angle_alpha  66.23543
_cell_angle_beta   66.23347
_cell_angle_gamma  89.95861
_cell_volume       230.31370
_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 0.20074 0.70084 0.59845 1.00000
  Na2 Na 0.70083 0.20071 0.59845 1.00000
  Cd1 Cd 0.72349 0.72351 0.05064 1.00000
  Cd2 Cd 0.72340 0.22597 0.05061 1.00000
  Cd3 Cd 0.22594 0.72339 0.05064 1.00000
  Cd4 Cd 0.22583 0.22584 0.05070 1.00000
  Cd5 Cd 0.31676 0.31677 0.36623 1.00000
  Pt1 Pt 0.10599 0.10598 0.78828 1.00000
Get direct link