Navigation

HEAS Data Platform · Materials Science Database

NaGeSb5O

Alexandria ALEX

Alex-ID: agm005246331 · Space group: C2/c (#15)

Basic Information

Formula
NaGeSb5O
Alex-ID
agm005246331
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
418.23
ų
Cell a
7.9220
Å
Cell b
7.9220
Å
Cell c
8.2823
Å
α angle
80.29
°
β angle
80.29
°
γ angle
121.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaGeSb5O
Na
2.00 · 12.5%
Ge
2.00 · 12.5%
Sb
10.00 · 62.5%
O
2.00 · 12.5%

Energy & Stability

Energy above hull
0.3594
eV/atom
Formation energy
-0.2089
eV/atom
Corrected total energy
-66.3556
eV
Raw total energy
-64.9510
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0295
eV
DOS at Fermi level
7.8531
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_324_spg15

Decomposition

Na4GeO4 Sb Ge

Computed at

2023-05-07 10:41:34.825999

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: agm005246331).

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 agm005246331
data_agm005246331
_cell_length_a     7.92196
_cell_length_b     7.92196
_cell_length_c     8.28233
_cell_angle_alpha  80.28992
_cell_angle_beta   80.28992
_cell_angle_gamma  121.06814
_cell_volume       418.22905
_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 0.13395 0.86605 0.25000 1.00000
  Na2 Na 0.86605 0.13395 0.75000 1.00000
  Ge1 Ge 0.00000 0.50000 0.00000 1.00000
  Ge2 Ge 0.50000 0.00000 0.50000 1.00000
  Sb1 Sb 0.89310 0.10690 0.25000 1.00000
  Sb2 Sb 0.10690 0.89310 0.75000 1.00000
  Sb3 Sb 0.33371 0.26162 0.39775 1.00000
  Sb4 Sb 0.66629 0.73838 0.60225 1.00000
  Sb5 Sb 0.73838 0.66629 0.10225 1.00000
  Sb6 Sb 0.26162 0.33371 0.89775 1.00000
  Sb7 Sb 0.42294 0.73316 0.00130 1.00000
  Sb8 Sb 0.57706 0.26684 0.99870 1.00000
  Sb9 Sb 0.26684 0.57706 0.49870 1.00000
  Sb10 Sb 0.73316 0.42294 0.50130 1.00000
  O1 O 0.29749 0.70251 0.25000 1.00000
  O2 O 0.70251 0.29749 0.75000 1.00000
Get direct link