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Ba3Zn3In8

Alexandria ALEX

Alex-ID: agm005688116 · Space group: C2/m (#12)

Basic Information

Formula
Ba3Zn3In8
Alex-ID
agm005688116
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.89
ų
Cell a
4.9167
Å
Cell b
9.4980
Å
Cell c
9.4574
Å
α angle
72.53
°
β angle
74.93
°
γ angle
75.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Zn3In8
Ba
3.00 · 21.4%
Zn
3.00 · 21.4%
In
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0745
eV/atom
Formation energy
-0.2682
eV/atom
Corrected total energy
-35.5151
eV
Raw total energy
-35.5151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
7.1767
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

BaZnIn3 Ba4Zn51 BaIn2

Computed at

2023-06-29 11:58:54.688444

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: agm005688116).

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 agm005688116
data_agm005688116
_cell_length_a     4.91672
_cell_length_b     9.49796
_cell_length_c     9.45745
_cell_angle_alpha  72.53210
_cell_angle_beta   74.93354
_cell_angle_gamma  74.99932
_cell_volume       398.88892
_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 0.31113 0.68760 0.69013 1.00000
  Ba2 Ba 0.68887 0.31240 0.30987 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.66065 0.70612 0.97257 1.00000
  Zn3 Zn 0.33935 0.29388 0.02743 1.00000
  In1 In 0.14510 0.13129 0.57850 1.00000
  In2 In 0.85490 0.86871 0.42150 1.00000
  In3 In 0.84505 0.42054 0.88935 1.00000
  In4 In 0.15495 0.57946 0.11065 1.00000
  In5 In 0.50484 0.69516 0.29516 1.00000
  In6 In 0.49516 0.30484 0.70484 1.00000
  In7 In 0.34211 0.03903 0.27675 1.00000
  In8 In 0.65789 0.96097 0.72325 1.00000
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