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Na6NiGe8

Alexandria ALEX

Alex-ID: agm072147972 · Space group: P1 (#1)

Basic Information

Formula
Na6NiGe8
Alex-ID
agm072147972
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
345.90
ų
Cell a
6.0472
Å
Cell b
6.5133
Å
Cell c
8.7976
Å
α angle
86.83
°
β angle
88.79
°
γ angle
90.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na6NiGe8
Na
6.00 · 40.0%
Ni
1.00 · 6.7%
Ge
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1021
eV/atom
Formation energy
-0.0696
eV/atom
Corrected total energy
-51.6812
eV
Raw total energy
-51.6812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1233
eV
DOS at Fermi level
4.6780
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_815_spg1

Decomposition

NiGe Ge NaGe

Computed at

2024-10-06 23:22:49.855496

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: agm072147972).

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 agm072147972
data_agm072147972
_cell_length_a     6.04721
_cell_length_b     6.51334
_cell_length_c     8.79759
_cell_angle_alpha  86.82767
_cell_angle_beta   88.78905
_cell_angle_gamma  90.31680
_cell_volume       345.89928
_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 0.59953 0.90888 0.70791 1.00000
  Na2 Na 0.77828 0.58962 0.04103 1.00000
  Na3 Na 0.86607 0.31840 0.38135 1.00000
  Na4 Na 0.35006 0.10896 0.32442 1.00000
  Na5 Na 0.29502 0.37258 0.95768 1.00000
  Na6 Na 0.09597 0.70038 0.62577 1.00000
  Ni1 Ni 0.00245 0.04172 0.88655 1.00000
  Ge1 Ge 0.69608 0.03461 0.05936 1.00000
  Ge2 Ge 0.30382 0.88554 0.01258 1.00000
  Ge3 Ge 0.51460 0.64280 0.40770 1.00000
  Ge4 Ge 0.84180 0.86267 0.32004 1.00000
  Ge5 Ge 0.18831 0.64357 0.23644 1.00000
  Ge6 Ge 0.48713 0.38517 0.62521 1.00000
  Ge7 Ge 0.14381 0.16054 0.64074 1.00000
  Ge8 Ge 0.83707 0.34456 0.77322 1.00000
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