Navigation

HEAS Data Platform · Materials Science Database

Na3Ge5As

Alexandria ALEX

Alex-ID: agm072370187 · Space group: P1 (#1)

Basic Information

Formula
Na3Ge5As
Alex-ID
agm072370187
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
211.00
ų
Cell a
5.5159
Å
Cell b
6.9536
Å
Cell c
5.6132
Å
α angle
96.90
°
β angle
84.69
°
γ angle
83.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na3Ge5As
Na
3.00 · 33.3%
Ge
5.00 · 55.6%
As
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1192
eV/atom
Formation energy
-0.0673
eV/atom
Corrected total energy
-32.2994
eV
Raw total energy
-32.2994
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3673
eV
DOS at Fermi level
0.7356
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_345_spg5

Decomposition

Na3As Ge

Computed at

2024-09-24 15:35:31.105001

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: agm072370187).

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 agm072370187
data_agm072370187
_cell_length_a     5.51592
_cell_length_b     6.95364
_cell_length_c     5.61324
_cell_angle_alpha  96.89704
_cell_angle_beta   84.69408
_cell_angle_gamma  83.22156
_cell_volume       211.00236
_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 0.56649 0.15169 0.84927 1.00000
  Na2 Na 0.00285 0.47111 0.95812 1.00000
  Na3 Na 0.45560 0.78924 0.21969 1.00000
  Ge1 Ge 0.94520 0.66799 0.47564 1.00000
  Ge2 Ge 0.03840 0.15899 0.53481 1.00000
  Ge3 Ge 0.18971 0.86343 0.75519 1.00000
  Ge4 Ge 0.32207 0.38452 0.35457 1.00000
  Ge5 Ge 0.55057 0.56835 0.68284 1.00000
  As1 As 0.92905 0.94474 0.16984 1.00000
Get direct link