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Ba5Zn5Ga2

Alexandria ALEX

Alex-ID: agm005666501 · Space group: C2/m (#12)

Basic Information

Formula
Ba5Zn5Ga2
Alex-ID
agm005666501
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.47
ų
Cell a
4.5621
Å
Cell b
9.1076
Å
Cell c
10.2628
Å
α angle
86.17
°
β angle
77.16
°
γ angle
75.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5Zn5Ga2
Ba
5.00 · 41.7%
Zn
5.00 · 41.7%
Ga
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0697
eV/atom
Formation energy
-0.1942
eV/atom
Corrected total energy
-24.3935
eV
Raw total energy
-24.3935
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
10.7376
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

BaZn Ba8Ga7 BaZn2

Computed at

2023-06-19 14:43:42.222593

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: agm005666501).

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 agm005666501
data_agm005666501
_cell_length_a     4.56209
_cell_length_b     9.10755
_cell_length_c     10.26278
_cell_angle_alpha  86.17200
_cell_angle_beta   77.15797
_cell_angle_gamma  75.49547
_cell_volume       402.46844
_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 0.00000 0.50000 0.50000 1.00000
  Ba2 Ba 0.68498 0.70761 0.92242 1.00000
  Ba3 Ba 0.38496 0.92249 0.30759 1.00000
  Ba4 Ba 0.61504 0.07751 0.69241 1.00000
  Ba5 Ba 0.31502 0.29239 0.07758 1.00000
  Zn1 Zn 0.70536 0.24731 0.34197 1.00000
  Zn2 Zn 0.92234 0.33825 0.81708 1.00000
  Zn3 Zn 0.07766 0.66175 0.18292 1.00000
  Zn4 Zn 0.29464 0.75269 0.65803 1.00000
  Zn5 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.39084 0.45777 0.76056 1.00000
  Ga2 Ga 0.60916 0.54223 0.23944 1.00000
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