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Ba4Zn2In

Alexandria ALEX

Alex-ID: agm005907623 · Space group: R-3m (#166)

Basic Information

Formula
Ba4Zn2In
Alex-ID
agm005907623
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
289.21
ų
Cell a
5.9028
Å
Cell b
5.9028
Å
Cell c
10.1724
Å
α angle
73.13
°
β angle
73.13
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4Zn2In
Ba
4.00 · 57.1%
Zn
2.00 · 28.6%
In
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0566
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-14.2403
eV
Raw total energy
-14.2403
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7645
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

BaZn Ba2In

Computed at

2023-10-16 12:50:56

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: agm005907623).

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 agm005907623
data_agm005907623
_cell_length_a     5.90278
_cell_length_b     5.90278
_cell_length_c     10.17241
_cell_angle_alpha  73.13386
_cell_angle_beta   73.13386
_cell_angle_gamma  60.00000
_cell_volume       289.21156
_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 0.87547 0.87547 0.37360 1.00000
  Ba2 Ba 0.12453 0.12453 0.62640 1.00000
  Ba3 Ba 0.62355 0.62355 0.12936 1.00000
  Ba4 Ba 0.37645 0.37645 0.87064 1.00000
  Zn1 Zn 0.74801 0.74801 0.75598 1.00000
  Zn2 Zn 0.25199 0.25199 0.24402 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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