Navigation

HEAS Data Platform · Materials Science Database

Na(Li2Ge)2

Alexandria ALEX

Alex-ID: agm096537481 · Space group: Pm (#6)

Basic Information

Formula
Na(Li2Ge)2
Alex-ID
agm096537481
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
134.90
ų
Cell a
3.9873
Å
Cell b
6.0121
Å
Cell c
5.6984
Å
α angle
80.95
°
β angle
90.02
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Li2Ge)2
Na
1.00 · 14.3%
Li
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1279
eV/atom
Formation energy
-0.1755
eV/atom
Corrected total energy
-19.4377
eV
Raw total energy
-19.4377
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5938
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

Li8Ge3 Na NaGe

Computed at

2025-04-10 21:20:19

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: agm096537481).

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 agm096537481
data_agm096537481
_cell_length_a     3.98732
_cell_length_b     6.01212
_cell_length_c     5.69840
_cell_angle_alpha  80.95260
_cell_angle_beta   90.02011
_cell_angle_gamma  89.98698
_cell_volume       134.90382
_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 0.99872 0.46550 0.94872 1.00000
  Li1 Li 0.50003 0.09334 0.80437 1.00000
  Li2 Li 0.00041 0.33885 0.46122 1.00000
  Li3 Li 0.00036 0.87160 0.57557 1.00000
  Li4 Li 0.50016 0.66489 0.31579 1.00000
  Ge1 Ge 0.00015 0.93468 0.09918 1.00000
  Ge2 Ge 0.50017 0.13113 0.29515 1.00000
Get direct link