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Ba(NaGe)2

Alexandria ALEX

Alex-ID: agm002999643 · Space group: P4/mbm (#127)

Basic Information

Formula
Ba(NaGe)2
Alex-ID
agm002999643
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
321.62
ų
Cell a
8.1201
Å
Cell b
8.1201
Å
Cell c
4.8776
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(NaGe)2
Na
4.00 · 40.0%
Ge
4.00 · 40.0%
Ba
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2001
eV/atom
Formation energy
-0.1396
eV/atom
Corrected total energy
-28.9868
eV
Raw total energy
-28.9868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0217
eV
DOS at Fermi level
4.1881
Total magnetisation
0.2536
μB

Additional Information

Prototype ID

AB2C2_3_spg127

Decomposition

BaNaGe2 Na

Computed at

2017-06-29 02:39:51

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: agm002999643).

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 agm002999643
data_agm002999643
_cell_length_a     8.12015
_cell_length_b     8.12015
_cell_length_c     4.87763
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       321.61563
_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 0.15529 0.65529 0.50000 1.00000
  Na2 Na 0.65529 0.84471 0.50000 1.00000
  Na3 Na 0.84471 0.34471 0.50000 1.00000
  Na4 Na 0.34471 0.15529 0.50000 1.00000
  Ge1 Ge 0.39619 0.89619 0.00000 1.00000
  Ge2 Ge 0.89619 0.60381 0.00000 1.00000
  Ge3 Ge 0.60381 0.10381 0.00000 1.00000
  Ge4 Ge 0.10381 0.39619 0.00000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.50000 0.50000 0.00000 1.00000
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