Navigation

HEAS Data Platform · Materials Science Database

Na2CuSi2Pt5

Alexandria ALEX

Alex-ID: agm005131302 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Na2CuSi2Pt5
Alex-ID
agm005131302
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
317.42
ų
Cell a
3.4843
Å
Cell b
9.5447
Å
Cell c
9.5447
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuSi2Pt5
Na
4.00 · 20.0%
Cu
2.00 · 10.0%
Si
4.00 · 20.0%
Pt
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0639
eV/atom
Formation energy
-0.4648
eV/atom
Corrected total energy
-105.4646
eV
Raw total energy
-105.4646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_50_spg127

Decomposition

Na2SiPt3 SiPt2 Cu

Computed at

2022-07-15 01:12:45.352303

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: agm005131302).

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 agm005131302
data_agm005131302
_cell_length_a     3.48429
_cell_length_b     9.54465
_cell_length_c     9.54465
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       317.42018
_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 0.00000 0.67104 0.17104 1.00000
  Na2 Na 0.00000 0.32896 0.82896 1.00000
  Na3 Na 0.00000 0.17104 0.32896 1.00000
  Na4 Na 0.00000 0.82896 0.67104 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.00000 0.13140 0.63140 1.00000
  Si2 Si 0.00000 0.86860 0.36860 1.00000
  Si3 Si 0.00000 0.63140 0.86860 1.00000
  Si4 Si 0.00000 0.36860 0.13140 1.00000
  Pt1 Pt 0.50000 0.20316 0.06918 1.00000
  Pt2 Pt 0.50000 0.79684 0.93082 1.00000
  Pt3 Pt 0.50000 0.06918 0.79684 1.00000
  Pt4 Pt 0.50000 0.70316 0.43082 1.00000
  Pt5 Pt 0.50000 0.93082 0.20316 1.00000
  Pt6 Pt 0.50000 0.29684 0.56918 1.00000
  Pt7 Pt 0.50000 0.56918 0.70316 1.00000
  Pt8 Pt 0.50000 0.43082 0.29684 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.50000 0.00000 0.50000 1.00000
Get direct link