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Zn3Ga12Ge5

Alexandria ALEX

Alex-ID: agm001817641 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula
Zn3Ga12Ge5
Alex-ID
agm001817641
Elements
3
Sites
80
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,689.39
ų
Cell a
12.9952
Å
Cell b
12.9952
Å
Cell c
12.9952
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zn3Ga12Ge5
Zn
12.00 · 15.0%
Ge
20.00 · 25.0%
Ga
48.00 · 60.0%

Energy & Stability

Energy above hull
0.1146
eV/atom
Formation energy
0.1100
eV/atom
Corrected total energy
-244.2924
eV
Raw total energy
-244.2924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0220
eV
DOS at Fermi level
30.8258
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Zn2Ga7 Ga Ge

Computed at

2021-08-23 12:44:52.388399

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: agm001817641).

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 agm001817641
data_agm001817641
_cell_length_a     12.99523
_cell_length_b     12.99523
_cell_length_c     12.99523
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1689.38946
_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
  Zn1 Zn 0.75000 0.37500 0.12500 1.00000
  Zn2 Zn 0.87500 0.75000 0.12500 1.00000
  Zn3 Zn 0.37500 0.75000 0.62500 1.00000
  Zn4 Zn 0.25000 0.12500 0.37500 1.00000
  Zn5 Zn 0.87500 0.12500 0.25000 1.00000
  Zn6 Zn 0.37500 0.62500 0.25000 1.00000
  Zn7 Zn 0.62500 0.37500 0.75000 1.00000
  Zn8 Zn 0.12500 0.87500 0.75000 1.00000
  Zn9 Zn 0.75000 0.87500 0.62500 1.00000
  Zn10 Zn 0.62500 0.25000 0.37500 1.00000
  Zn11 Zn 0.12500 0.25000 0.87500 1.00000
  Zn12 Zn 0.25000 0.62500 0.87500 1.00000
  Ge1 Ge 0.12500 0.37500 0.25000 1.00000
  Ge2 Ge 0.00000 0.50000 0.00000 1.00000
  Ge3 Ge 0.00000 0.00000 0.00000 1.00000
  Ge4 Ge 0.37500 0.25000 0.12500 1.00000
  Ge5 Ge 0.50000 0.00000 0.50000 1.00000
  Ge6 Ge 0.50000 0.50000 0.00000 1.00000
  Ge7 Ge 0.12500 0.75000 0.37500 1.00000
  Ge8 Ge 0.75000 0.12500 0.87500 1.00000
  Ge9 Ge 0.75000 0.62500 0.37500 1.00000
  Ge10 Ge 0.37500 0.12500 0.75000 1.00000
  Ge11 Ge 0.62500 0.87500 0.25000 1.00000
  Ge12 Ge 0.50000 0.50000 0.50000 1.00000
  Ge13 Ge 0.50000 0.00000 0.00000 1.00000
  Ge14 Ge 0.00000 0.00000 0.50000 1.00000
  Ge15 Ge 0.25000 0.37500 0.62500 1.00000
  Ge16 Ge 0.25000 0.87500 0.12500 1.00000
  Ge17 Ge 0.00000 0.50000 0.50000 1.00000
  Ge18 Ge 0.87500 0.25000 0.62500 1.00000
  Ge19 Ge 0.62500 0.75000 0.87500 1.00000
  Ge20 Ge 0.87500 0.62500 0.75000 1.00000
  Ga1 Ga 0.73646 0.12624 0.06168 1.00000
  Ga2 Ga 0.32522 0.56168 0.43544 1.00000
  Ga3 Ga 0.93832 0.37376 0.26354 1.00000
  Ga4 Ga 0.56168 0.23646 0.12624 1.00000
  Ga5 Ga 0.61022 0.73646 0.67478 1.00000
  Ga6 Ga 0.93832 0.56456 0.17478 1.00000
  Ga7 Ga 0.32522 0.76354 0.38978 1.00000
  Ga8 Ga 0.06456 0.88978 0.12624 1.00000
  Ga9 Ga 0.56456 0.93832 0.67478 1.00000
  Ga10 Ga 0.73646 0.61022 0.17478 1.00000
  Ga11 Ga 0.76354 0.43832 0.37376 1.00000
  Ga12 Ga 0.82522 0.93544 0.06168 1.00000
  Ga13 Ga 0.12624 0.73646 0.56168 1.00000
  Ga14 Ga 0.37376 0.43544 0.11022 1.00000
  Ga15 Ga 0.11022 0.93544 0.37376 1.00000
  Ga16 Ga 0.38978 0.12624 0.56456 1.00000
  Ga17 Ga 0.11022 0.17478 0.23646 1.00000
  Ga18 Ga 0.43832 0.67478 0.06456 1.00000
  Ga19 Ga 0.82522 0.88978 0.26354 1.00000
  Ga20 Ga 0.12624 0.38978 0.06456 1.00000
  Ga21 Ga 0.37376 0.93832 0.76354 1.00000
  Ga22 Ga 0.56456 0.62624 0.38978 1.00000
  Ga23 Ga 0.93544 0.82522 0.56168 1.00000
  Ga24 Ga 0.76354 0.32522 0.88978 1.00000
  Ga25 Ga 0.43544 0.37376 0.61022 1.00000
  Ga26 Ga 0.06456 0.17478 0.43832 1.00000
  Ga27 Ga 0.23646 0.67478 0.11022 1.00000
  Ga28 Ga 0.17478 0.11022 0.73646 1.00000
  Ga29 Ga 0.62624 0.06168 0.23646 1.00000
  Ga30 Ga 0.87376 0.61022 0.93544 1.00000
  Ga31 Ga 0.56168 0.32522 0.93544 1.00000
  Ga32 Ga 0.61022 0.87376 0.43544 1.00000
  Ga33 Ga 0.88978 0.82522 0.76354 1.00000
  Ga34 Ga 0.88978 0.06456 0.62624 1.00000
  Ga35 Ga 0.87376 0.26354 0.43832 1.00000
  Ga36 Ga 0.17478 0.06456 0.93832 1.00000
  Ga37 Ga 0.62624 0.56456 0.88978 1.00000
  Ga38 Ga 0.43544 0.06168 0.32522 1.00000
  Ga39 Ga 0.26354 0.38978 0.82522 1.00000
  Ga40 Ga 0.23646 0.56168 0.62624 1.00000
  Ga41 Ga 0.93544 0.11022 0.87376 1.00000
  Ga42 Ga 0.67478 0.23646 0.61022 1.00000
  Ga43 Ga 0.43832 0.76354 0.87376 1.00000
  Ga44 Ga 0.06168 0.43544 0.82522 1.00000
  Ga45 Ga 0.38978 0.26354 0.32522 1.00000
  Ga46 Ga 0.06168 0.62624 0.73646 1.00000
  Ga47 Ga 0.67478 0.43832 0.56456 1.00000
  Ga48 Ga 0.26354 0.87376 0.93832 1.00000
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