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Na4Ge5Pt3

Alexandria ALEX

Alex-ID: agm005693019 · Space group: C2/m (#12)

Basic Information

Formula
Na4Ge5Pt3
Alex-ID
agm005693019
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
274.35
ų
Cell a
4.6934
Å
Cell b
8.9577
Å
Cell c
10.4345
Å
α angle
137.31
°
β angle
90.00
°
γ angle
105.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ge5Pt3
Na
4.00 · 33.3%
Ge
5.00 · 41.7%
Pt
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.2641
eV/atom
Corrected total energy
-49.7957
eV
Raw total energy
-49.7957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
4.0613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_81_spg12

Decomposition

Na3(GePt)4 NaGe Ge

Computed at

2023-06-29 13:17:17.718098

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: agm005693019).

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 agm005693019
data_agm005693019
_cell_length_a     4.69335
_cell_length_b     8.95765
_cell_length_c     10.43452
_cell_angle_alpha  137.30787
_cell_angle_beta   90.00000
_cell_angle_gamma  105.18725
_cell_volume       274.35455
_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 0.96513 0.93027 0.14036 1.00000
  Na2 Na 0.70122 0.40243 0.56536 1.00000
  Na3 Na 0.29878 0.59757 0.43464 1.00000
  Na4 Na 0.03487 0.06973 0.85964 1.00000
  Ge1 Ge 0.39492 0.78984 0.84063 1.00000
  Ge2 Ge 0.00000 0.00000 0.50000 1.00000
  Ge3 Ge 0.30199 0.60398 0.14304 1.00000
  Ge4 Ge 0.69801 0.39602 0.85696 1.00000
  Ge5 Ge 0.60508 0.21016 0.15937 1.00000
  Pt1 Pt 0.74001 0.48002 0.14402 1.00000
  Pt2 Pt 0.50000 0.00000 0.50000 1.00000
  Pt3 Pt 0.25999 0.51998 0.85598 1.00000
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