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Na2Cu3Pt

Alexandria ALEX

Alex-ID: agm042136107 · Space group: R-3m (#166)

Basic Information

Formula
Na2Cu3Pt
Alex-ID
agm042136107
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
98.01
ų
Cell a
5.2103
Å
Cell b
5.2103
Å
Cell c
5.2103
Å
α angle
59.12
°
β angle
59.12
°
γ angle
59.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2Cu3Pt
Na
2.00 · 33.3%
Cu
3.00 · 50.0%
Pt
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0367
eV/atom
Formation energy
-0.0555
eV/atom
Corrected total energy
-21.5390
eV
Raw total energy
-21.5390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

NaCuPt Na Cu

Computed at

2025-03-29 13:27:52

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: agm042136107).

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 agm042136107
data_agm042136107
_cell_length_a     5.21029
_cell_length_b     5.21029
_cell_length_c     5.21029
_cell_angle_alpha  59.12136
_cell_angle_beta   59.12136
_cell_angle_gamma  59.12136
_cell_volume       98.01325
_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 0.37334 0.37334 0.37334 1.00000
  Na2 Na 0.62666 0.62666 0.62666 1.00000
  Cu1 Cu 0.50000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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