Ba6ZnCu2(GeS4)4

Alexandria ALEX

Alex-ID: agm010916482 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula

Ba6ZnCu2(GeS4)4

Alex-ID

agm010916482

Elements

Sites

Space group

I-42d (#122)

Crystal system

tetragonal

Volume

1,507.87

Å³

Cell a

12.5122

Cell b

12.5122

Cell c

12.5122

α angle

109.31

β angle

109.31

γ angle

109.80

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ba6ZnCu2(GeS4)4

12.00 · 20.7%

2.00 · 3.4%

4.00 · 6.9%

8.00 · 13.8%

32.00 · 55.2%

Energy & Stability

Energy above hull

0.0056

eV/atom

Formation energy

-1.5377

eV/atom

Corrected total energy

-300.4730

Raw total energy

-279.2422

Electronic Structure

Indirect band gap

1.4504

Direct band gap

1.4504

DOS at Fermi level

-0.0031

Total magnetisation

0.0010

μB

Additional Information

Prototype ID

AB2C4D6E16_6_spg122

Decomposition

ZnCu2GeS4 Ba2GeS4

Computed at

2025-02-13 10:40:02

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: agm010916482).

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 | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm010916482
data_agm010916482
_cell_length_a     12.51216
_cell_length_b     12.51216
_cell_length_c     12.51216
_cell_angle_alpha  109.30567
_cell_angle_beta   109.30567
_cell_angle_gamma  109.80284
_cell_volume       1507.87039
_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 0.38797 0.88797 0.50000 1.00000
  Ba2 Ba 0.62500 0.38615 0.26115 1.00000
  Ba3 Ba 0.61385 0.87500 0.23885 1.00000
  Ba4 Ba 0.62500 0.10814 0.98314 1.00000
  Ba5 Ba 0.63615 0.37500 0.76115 1.00000
  Ba6 Ba 0.11203 0.61203 0.50000 1.00000
  Ba7 Ba 0.89186 0.87500 0.51686 1.00000
  Ba8 Ba 0.12500 0.36385 0.73885 1.00000
  Ba9 Ba 0.86203 0.86203 0.00000 1.00000
  Ba10 Ba 0.35814 0.37500 0.48314 1.00000
  Ba11 Ba 0.13797 0.13797 0.00000 1.00000
  Ba12 Ba 0.12500 0.64186 0.01686 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Cu1 Cu 0.62500 0.75143 0.62643 1.00000
  Cu2 Cu 0.00143 0.37500 0.12643 1.00000
  Cu3 Cu 0.12500 0.99857 0.37357 1.00000
  Cu4 Cu 0.24857 0.87500 0.87357 1.00000
  Ge1 Ge 0.37795 0.57294 0.25436 1.00000
  Ge2 Ge 0.37360 0.06858 0.24564 1.00000
  Ge3 Ge 0.42706 0.68142 0.80502 1.00000
  Ge4 Ge 0.87640 0.62205 0.19498 1.00000
  Ge5 Ge 0.87205 0.62640 0.69498 1.00000
  Ge6 Ge 0.93142 0.17706 0.30502 1.00000
  Ge7 Ge 0.82294 0.12795 0.75436 1.00000
  Ge8 Ge 0.31858 0.12360 0.74564 1.00000
  S1 S 0.37667 0.39468 0.24807 1.00000
  S2 S 0.68806 0.61500 0.69340 1.00000
  S3 S 0.54959 0.25402 0.43464 1.00000
  S4 S 0.42185 0.68093 0.62310 1.00000
  S5 S 0.37860 0.89661 0.25193 1.00000
  S6 S 0.43062 0.49598 0.79557 1.00000
  S7 S 0.38500 0.07840 0.07306 1.00000
  S8 S 0.50402 0.29959 0.93464 1.00000
  S9 S 0.56194 0.75534 0.42694 1.00000
  S10 S 0.88505 0.45041 0.70443 1.00000
  S11 S 0.74598 0.18062 0.29557 1.00000
  S12 S 0.81938 0.11495 0.56536 1.00000
  S13 S 0.86500 0.43806 0.19340 1.00000
  S14 S 0.87140 0.62333 0.01801 1.00000
  S15 S 0.60532 0.85339 0.98199 1.00000
  S16 S 0.64468 0.12667 0.74807 1.00000
  S17 S 0.70041 0.63505 0.20443 1.00000
  S18 S 0.92160 0.99466 0.30660 1.00000
  S19 S 0.10339 0.35532 0.48199 1.00000
  S20 S 0.87333 0.62140 0.51801 1.00000
  S21 S 0.93093 0.17185 0.12310 1.00000
  S22 S 0.20126 0.57815 0.25909 1.00000
  S23 S 0.00534 0.31194 0.92694 1.00000
  S24 S 0.82815 0.95126 0.75909 1.00000
  S25 S 0.05783 0.79874 0.37690 1.00000
  S26 S 0.19217 0.06907 0.24091 1.00000
  S27 S 0.31907 0.94217 0.74091 1.00000
  S28 S 0.32840 0.13500 0.57306 1.00000
  S29 S 0.36495 0.56938 0.06536 1.00000
  S30 S 0.04874 0.80783 0.87690 1.00000
  S31 S 0.14661 0.12860 0.75193 1.00000
  S32 S 0.24466 0.67160 0.80660 1.00000

Get direct link