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Ba2ZnIn4Ge3

Alexandria ALEX

Alex-ID: agm004511368 · Space group: P-4m2 (#115)

Basic Information

Formula
Ba2ZnIn4Ge3
Alex-ID
agm004511368
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
276.35
ų
Cell a
5.0112
Å
Cell b
5.0112
Å
Cell c
11.0050
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2ZnIn4Ge3
Ba
2.00 · 20.0%
Zn
1.00 · 10.0%
In
4.00 · 40.0%
Ge
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.2784
eV/atom
Corrected total energy
-32.8382
eV
Raw total energy
-32.8382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.1933
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D4_52_spg115

Decomposition

BaIn4 Ba4Zn3Ge20 BaGe2 Ba(ZnGe)2

Computed at

2022-06-21 23:02:11.989310

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: agm004511368).

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 agm004511368
data_agm004511368
_cell_length_a     5.01116
_cell_length_b     5.01116
_cell_length_c     11.00497
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       276.35411
_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 0.00000 0.26372 1.00000
  Ba2 Ba 0.00000 0.50000 0.73628 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.50000 0.00000 0.61954 1.00000
  In4 In 0.00000 0.50000 0.38046 1.00000
  Ge1 Ge 0.00000 0.00000 0.50000 1.00000
  Ge2 Ge 0.50000 0.00000 0.87053 1.00000
  Ge3 Ge 0.00000 0.50000 0.12947 1.00000
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