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Ba3(ZnGe)4

Alexandria ALEX

Alex-ID: agm009857789 · Space group: Immm (#71)

Basic Information

Formula
Ba3(ZnGe)4
Alex-ID
agm009857789
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
282.46
ų
Cell a
13.5845
Å
Cell b
13.5845
Å
Cell c
13.5845
Å
α angle
161.20
°
β angle
159.53
°
γ angle
27.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ZnGe)4
Ba
3.00 · 27.3%
Zn
4.00 · 36.4%
Ge
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0475
eV/atom
Formation energy
-0.3930
eV/atom
Corrected total energy
-33.6733
eV
Raw total energy
-33.6733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0548
eV
DOS at Fermi level
4.6553
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

Ba3(ZnGe2)2 Ba4Zn51 Ba(ZnGe)2

Computed at

2024-04-06 15:00:48

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: agm009857789).

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 agm009857789
data_agm009857789
_cell_length_a     13.58448
_cell_length_b     13.58448
_cell_length_c     13.58448
_cell_angle_alpha  161.19781
_cell_angle_beta   159.52754
_cell_angle_gamma  27.93528
_cell_volume       282.46481
_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 0.14952 0.14952 0.00000 1.00000
  Ba2 Ba 0.85048 0.85048 0.00000 1.00000
  Ba3 Ba 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.69643 0.69643 0.00000 1.00000
  Zn2 Zn 0.55118 0.05118 0.50000 1.00000
  Zn3 Zn 0.44882 0.94882 0.50000 1.00000
  Zn4 Zn 0.30357 0.30357 0.00000 1.00000
  Ge1 Ge 0.75136 0.25136 0.50000 1.00000
  Ge2 Ge 0.40225 0.40225 0.00000 1.00000
  Ge3 Ge 0.59775 0.59775 0.00000 1.00000
  Ge4 Ge 0.24864 0.74864 0.50000 1.00000
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