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Na3Ge4Pt

Alexandria ALEX

Alex-ID: agm006089031 · Space group: Pmmn (#59)

Basic Information

Formula
Na3Ge4Pt
Alex-ID
agm006089031
Elements
3
Sites
16
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
376.29
ų
Cell a
5.9709
Å
Cell b
5.5726
Å
Cell c
11.3090
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ge4Pt
Na
6.00 · 37.5%
Ge
8.00 · 50.0%
Pt
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0299
eV/atom
Formation energy
-0.2342
eV/atom
Corrected total energy
-60.7760
eV
Raw total energy
-60.7760
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
4.7985
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_112_spg59

Decomposition

Na3(GePt)4 NaGe Ge

Computed at

2023-09-30 09:32:27.448194

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: agm006089031).

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 agm006089031
data_agm006089031
_cell_length_a     5.97086
_cell_length_b     5.57263
_cell_length_c     11.30899
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.28833
_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 0.53398 0.00000 0.00000 1.00000
  Na2 Na 0.46602 0.50000 0.50000 1.00000
  Na3 Na 0.81634 0.50000 0.75114 1.00000
  Na4 Na 0.81634 0.50000 0.24886 1.00000
  Na5 Na 0.18366 0.00000 0.74886 1.00000
  Na6 Na 0.18366 0.00000 0.25114 1.00000
  Ge1 Ge 0.32224 0.50000 0.87612 1.00000
  Ge2 Ge 0.32224 0.50000 0.12388 1.00000
  Ge3 Ge 0.02591 0.24666 0.00000 1.00000
  Ge4 Ge 0.02591 0.75334 0.00000 1.00000
  Ge5 Ge 0.97409 0.74666 0.50000 1.00000
  Ge6 Ge 0.97409 0.25334 0.50000 1.00000
  Ge7 Ge 0.67776 0.00000 0.37612 1.00000
  Ge8 Ge 0.67776 0.00000 0.62388 1.00000
  Pt1 Pt 0.67370 0.50000 0.00000 1.00000
  Pt2 Pt 0.32630 0.00000 0.50000 1.00000
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