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Na3(GePt2)2

Alexandria ALEX

Alex-ID: agm005668331 · Space group: C2/m (#12)

Basic Information

Formula
Na3(GePt2)2
Alex-ID
agm005668331
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.21
ų
Cell a
4.0727
Å
Cell b
5.8972
Å
Cell c
8.8150
Å
α angle
103.75
°
β angle
90.00
°
γ angle
110.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3(GePt2)2
Na
3.00 · 33.3%
Ge
2.00 · 22.2%
Pt
4.00 · 44.4%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.3521
eV/atom
Corrected total energy
-40.7127
eV
Raw total energy
-40.7127
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_623_spg12

Decomposition

Na2GePt2 Na3(GePt)4 Na2GePt3

Computed at

2023-06-27 11:05:17.195381

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: agm005668331).

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 agm005668331
data_agm005668331
_cell_length_a     4.07269
_cell_length_b     5.89715
_cell_length_c     8.81495
_cell_angle_alpha  103.74806
_cell_angle_beta   90.00000
_cell_angle_gamma  110.20071
_cell_volume       192.21254
_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 0.37493 0.74985 0.62111 1.00000
  Na2 Na 0.00000 0.00000 0.00000 1.00000
  Na3 Na 0.62507 0.25015 0.37889 1.00000
  Ge1 Ge 0.32146 0.64291 0.22271 1.00000
  Ge2 Ge 0.67854 0.35709 0.77729 1.00000
  Pt1 Pt 0.72491 0.44983 0.08831 1.00000
  Pt2 Pt 0.09011 0.18023 0.62855 1.00000
  Pt3 Pt 0.90989 0.81977 0.37145 1.00000
  Pt4 Pt 0.27509 0.55017 0.91169 1.00000
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