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Ba5(NaGe)2

Alexandria ALEX

Alex-ID: agm005563441 · Space group: Cmce (#64)

Basic Information

Formula
Ba5(NaGe)2
Alex-ID
agm005563441
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
809.66
ų
Cell a
8.7979
Å
Cell b
8.7840
Å
Cell c
11.3629
Å
α angle
90.00
°
β angle
67.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(NaGe)2
Ba
10.00 · 55.6%
Na
4.00 · 22.2%
Ge
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0560
eV/atom
Formation energy
-0.2763
eV/atom
Corrected total energy
-47.9469
eV
Raw total energy
-47.9469
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
14.1407
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

A2B2C5_258_spg64

Decomposition

BaNa Ba2Ge Na

Computed at

2023-06-03 00:48:23.190142

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: agm005563441).

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 agm005563441
data_agm005563441
_cell_length_a     8.79791
_cell_length_b     8.78402
_cell_length_c     11.36289
_cell_angle_alpha  90.00000
_cell_angle_beta   67.22374
_cell_angle_gamma  90.00000
_cell_volume       809.66183
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
  Ba3 Ba 0.43350 0.17742 0.77761 1.00000
  Ba4 Ba 0.78889 0.82258 0.77761 1.00000
  Ba5 Ba 0.28889 0.67742 0.77761 1.00000
  Ba6 Ba 0.93350 0.32258 0.77761 1.00000
  Ba7 Ba 0.56650 0.82258 0.22239 1.00000
  Ba8 Ba 0.21111 0.17742 0.22239 1.00000
  Ba9 Ba 0.71111 0.32258 0.22239 1.00000
  Ba10 Ba 0.06650 0.67742 0.22239 1.00000
  Na1 Na 0.22683 0.00000 0.54634 1.00000
  Na2 Na 0.72683 0.50000 0.54634 1.00000
  Na3 Na 0.77317 0.00000 0.45366 1.00000
  Na4 Na 0.27317 0.50000 0.45366 1.00000
  Ge1 Ge 0.10794 0.39168 0.00000 1.00000
  Ge2 Ge 0.89206 0.60832 1.00000 1.00000
  Ge3 Ge 0.39206 0.89168 1.00000 1.00000
  Ge4 Ge 0.60794 0.10832 0.00000 1.00000
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