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Ba3(Zn2Ga)2

Alexandria ALEX

Alex-ID: agm005609482 · Space group: C2/m (#12)

Basic Information

Formula
Ba3(Zn2Ga)2
Alex-ID
agm005609482
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
263.29
ų
Cell a
4.6134
Å
Cell b
6.5927
Å
Cell c
10.5322
Å
α angle
61.54
°
β angle
77.35
°
γ angle
69.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3(Zn2Ga)2
Ba
3.00 · 33.3%
Zn
4.00 · 44.4%
Ga
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-0.2592
eV/atom
Corrected total energy
-19.2728
eV
Raw total energy
-19.2728
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0364
eV
DOS at Fermi level
8.5642
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_277_spg12

Decomposition

BaZn2 BaGa2

Computed at

2023-06-29 07:49:42.888124

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: agm005609482).

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 agm005609482
data_agm005609482
_cell_length_a     4.61340
_cell_length_b     6.59266
_cell_length_c     10.53220
_cell_angle_alpha  61.54021
_cell_angle_beta   77.34889
_cell_angle_gamma  69.51949
_cell_volume       263.28758
_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 0.33145 0.67252 0.66459 1.00000
  Ba2 Ba 0.00000 0.00000 0.00000 1.00000
  Ba3 Ba 0.66855 0.32748 0.33541 1.00000
  Zn1 Zn 0.28168 0.37813 0.05852 1.00000
  Zn2 Zn 0.71832 0.62187 0.94148 1.00000
  Zn3 Zn 0.05408 0.27665 0.61519 1.00000
  Zn4 Zn 0.94592 0.72335 0.38481 1.00000
  Ga1 Ga 0.39491 0.93402 0.27616 1.00000
  Ga2 Ga 0.60509 0.06598 0.72384 1.00000
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