Al4Zn13Ge2(BiO14)2

Alexandria ALEX

Alex-ID: agm010147233 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Al4Zn13Ge2(BiO14)2

Alex-ID

agm010147233

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

573.03

Å³

Cell a

11.7295

Cell b

11.7295

Cell c

9.2011

α angle

87.44

β angle

92.56

γ angle

27.45

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Al4Zn13Ge2(BiO14)2

4.00 · 8.2%

13.00 · 26.5%

2.00 · 4.1%

28.00 · 57.1%

Energy & Stability

Energy above hull

0.0282

eV/atom

Formation energy

-2.0933

eV/atom

Corrected total energy

-289.9960

Raw total energy

-270.3319

Electronic Structure

Indirect band gap

1.0041

Direct band gap

1.0898

DOS at Fermi level

-0.1351

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B2C4D13E28_0_spg12

Decomposition

BiO4 Al2ZnO4 ZnO Zn2GeO4 BiO2

Computed at

2025-02-21 02:53:51

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: agm010147233).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010147233
data_agm010147233
_cell_length_a     11.72948
_cell_length_b     11.72948
_cell_length_c     9.20112
_cell_angle_alpha  87.43634
_cell_angle_beta   92.56366
_cell_angle_gamma  27.44740
_cell_volume       573.03032
_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
  Al1 Al 0.48876 0.94278 0.82438 1.00000
  Al2 Al 0.94278 0.48876 0.17562 1.00000
  Al3 Al 0.51124 0.05722 0.17562 1.00000
  Al4 Al 0.05722 0.51124 0.82438 1.00000
  Zn1 Zn 0.64188 0.06610 0.85588 1.00000
  Zn2 Zn 0.79244 0.35238 0.15657 1.00000
  Zn3 Zn 0.06610 0.64188 0.14412 1.00000
  Zn4 Zn 0.35812 0.93390 0.14412 1.00000
  Zn5 Zn 0.20756 0.64762 0.84343 1.00000
  Zn6 Zn 0.71267 0.71267 0.50000 1.00000
  Zn7 Zn 0.35238 0.79244 0.84343 1.00000
  Zn8 Zn 0.00000 0.00000 0.50000 1.00000
  Zn9 Zn 0.57081 0.57081 0.50000 1.00000
  Zn10 Zn 0.64762 0.20756 0.15657 1.00000
  Zn11 Zn 0.93390 0.35812 0.85588 1.00000
  Zn12 Zn 0.42919 0.42919 0.50000 1.00000
  Zn13 Zn 0.28733 0.28733 0.50000 1.00000
  Ge1 Ge 0.22803 0.77197 0.18366 1.00000
  Ge2 Ge 0.77197 0.22803 0.81634 1.00000
  Bi1 Bi 0.14118 0.14118 0.50000 1.00000
  Bi2 Bi 0.85882 0.85882 0.50000 1.00000
  O1 O 0.99230 0.30852 0.10832 1.00000
  O2 O 0.62430 0.82117 0.13452 1.00000
  O3 O 0.90528 0.09472 0.13243 1.00000
  O4 O 0.30047 0.69953 0.38037 1.00000
  O5 O 0.37570 0.17883 0.86548 1.00000
  O6 O 0.00770 0.69148 0.89168 1.00000
  O7 O 0.58233 0.99057 0.37760 1.00000
  O8 O 0.41767 0.00943 0.62240 1.00000
  O9 O 0.69953 0.30047 0.61964 1.00000
  O10 O 0.28217 0.86117 0.61750 1.00000
  O11 O 0.41877 0.71116 0.11689 1.00000
  O12 O 0.30852 0.99230 0.89168 1.00000
  O13 O 0.99057 0.58233 0.62240 1.00000
  O14 O 0.86117 0.28217 0.38250 1.00000
  O15 O 0.71116 0.41877 0.88311 1.00000
  O16 O 0.09472 0.90528 0.86757 1.00000
  O17 O 0.13883 0.71783 0.61750 1.00000
  O18 O 0.71783 0.13883 0.38250 1.00000
  O19 O 0.00943 0.41767 0.37760 1.00000
  O20 O 0.43236 0.85736 0.37626 1.00000
  O21 O 0.56764 0.14264 0.62374 1.00000
  O22 O 0.28884 0.58123 0.11689 1.00000
  O23 O 0.14264 0.56764 0.37626 1.00000
  O24 O 0.17883 0.37570 0.13452 1.00000
  O25 O 0.58123 0.28884 0.88311 1.00000
  O26 O 0.85736 0.43236 0.62374 1.00000
  O27 O 0.69148 0.00770 0.10832 1.00000
  O28 O 0.82117 0.62430 0.86548 1.00000

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