Navigation

HEAS Data Platform · Materials Science Database

Na2(NiPt)3

Alexandria ALEX

Alex-ID: agm009071701 · Space group: Immm (#71)

Basic Information

Formula
Na2(NiPt)3
Alex-ID
agm009071701
Elements
3
Sites
8
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
121.27
ų
Cell a
8.9397
Å
Cell b
8.9397
Å
Cell c
8.9397
Å
α angle
156.11
°
β angle
155.19
°
γ angle
34.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2(NiPt)3
Na
2.00 · 25.0%
Ni
3.00 · 37.5%
Pt
3.00 · 37.5%

Energy & Stability

Energy above hull
0.2676
eV/atom
Formation energy
0.0678
eV/atom
Corrected total energy
-37.7117
eV
Raw total energy
-37.7117
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
9.7943
Total magnetisation
2.4718
μB

Additional Information

Prototype ID

A2B3C3_13_spg12

Decomposition

Na Ni NaPt2

Computed at

2024-05-30 04:12:59.910573

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: agm009071701).

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 agm009071701
data_agm009071701
_cell_length_a     8.93971
_cell_length_b     8.93971
_cell_length_c     8.93971
_cell_angle_alpha  156.10898
_cell_angle_beta   155.19304
_cell_angle_gamma  34.71007
_cell_volume       121.26897
_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 0.74986 0.74986 0.00000 1.00000
  Na2 Na 0.25014 0.25014 0.00000 1.00000
  Ni1 Ni 0.39409 0.89409 0.50000 1.00000
  Ni2 Ni 0.60591 0.10591 0.50000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.88757 0.38757 0.50000 1.00000
  Pt2 Pt 0.50000 0.50000 0.00000 1.00000
  Pt3 Pt 0.11243 0.61243 0.50000 1.00000
Get direct link