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Ba3(ZnIn)2

Alexandria ALEX

Alex-ID: agm009044099 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(ZnIn)2
Alex-ID
agm009044099
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.97
ų
Cell a
6.3877
Å
Cell b
6.4835
Å
Cell c
7.0516
Å
α angle
102.72
°
β angle
90.00
°
γ angle
119.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(ZnIn)2
Ba
3.00 · 42.9%
Zn
2.00 · 28.6%
In
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-0.3007
eV/atom
Corrected total energy
-15.9690
eV
Raw total energy
-15.9690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0087
eV
DOS at Fermi level
6.2326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_207_spg12

Decomposition

BaZn2 BaIn

Computed at

2025-04-19 22:44:26

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: agm009044099).

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 agm009044099
data_agm009044099
_cell_length_a     6.38769
_cell_length_b     6.48350
_cell_length_c     7.05165
_cell_angle_alpha  102.71956
_cell_angle_beta   89.99504
_cell_angle_gamma  119.47753
_cell_volume       245.97326
_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 1.00000 0.00004 0.00000 1.00000
  Ba2 Ba 0.71568 0.43131 0.28416 1.00000
  Ba3 Ba 0.28431 0.56869 0.71587 1.00000
  Zn1 Zn 0.79970 0.99975 0.50009 1.00000
  Zn2 Zn 0.20034 0.00032 0.49986 1.00000
  In1 In 0.62161 0.24337 0.76401 1.00000
  In2 In 0.37836 0.75652 0.23600 1.00000
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