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Na2InPt3

Alexandria ALEX

Alex-ID: agm005693294 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na2InPt3
Alex-ID
agm005693294
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
117.05
ų
Cell a
5.4650
Å
Cell b
5.4650
Å
Cell c
5.4650
Å
α angle
60.63
°
β angle
60.63
°
γ angle
60.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2InPt3
Na
2.00 · 33.3%
In
1.00 · 16.7%
Pt
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0102
eV/atom
Formation energy
-0.3864
eV/atom
Corrected total energy
-25.9905
eV
Raw total energy
-25.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0571
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

Na2InPt3

Computed at

2023-08-22 20:13:46.718457

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: agm005693294).

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 agm005693294
data_agm005693294
_cell_length_a     5.46500
_cell_length_b     5.46500
_cell_length_c     5.46500
_cell_angle_alpha  60.62970
_cell_angle_beta   60.62971
_cell_angle_gamma  60.62970
_cell_volume       117.05460
_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 0.38168 0.38168 0.38168 1.00000
  Na2 Na 0.61832 0.61832 0.61832 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  Pt3 Pt 0.00000 0.50000 0.00000 1.00000
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