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Ba2Na2GaGe4

Alexandria ALEX

Alex-ID: agm004568752 · Space group: I4/mmm (#139)

Basic Information

Formula
Ba2Na2GaGe4
Alex-ID
agm004568752
Elements
4
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
237.00
ų
Cell a
7.0045
Å
Cell b
7.0045
Å
Cell c
7.0045
Å
α angle
87.32
°
β angle
121.56
°
γ angle
121.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Na2GaGe4
Ba
2.00 · 22.2%
Na
2.00 · 22.2%
Ga
1.00 · 11.1%
Ge
4.00 · 44.4%

Energy & Stability

Energy above hull
0.2114
eV/atom
Formation energy
-0.1952
eV/atom
Corrected total energy
-29.7387
eV
Raw total energy
-29.7387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5182
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

BaNaGe2 NaGe BaGe2 BaGa4

Computed at

2022-06-19 16:28:58.783370

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: agm004568752).

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 agm004568752
data_agm004568752
_cell_length_a     7.00445
_cell_length_b     7.00445
_cell_length_c     7.00445
_cell_angle_alpha  87.32376
_cell_angle_beta   121.55697
_cell_angle_gamma  121.55697
_cell_volume       237.00126
_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 0.50000 0.75000 0.25000 1.00000
  Ba2 Ba 0.50000 0.25000 0.75000 1.00000
  Na1 Na 1.00000 0.71740 0.71740 1.00000
  Na2 Na 0.00000 0.28260 0.28260 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.00000 0.71361 0.28639 1.00000
  Ge2 Ge 0.42721 0.71360 0.71360 1.00000
  Ge3 Ge 0.00000 0.28639 0.71361 1.00000
  Ge4 Ge 0.57279 0.28640 0.28640 1.00000
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