Sr6ZnAg2(GeSe4)4

Alexandria ALEX

Alex-ID: agm010917675 · Space group: I-42d (#122)

Alexandria Database API

Basic Information

Formula

Sr6ZnAg2(GeSe4)4

Alex-ID

agm010917675

Elements

Sites

Space group

I-42d (#122)

Crystal system

tetragonal

Volume

1,633.23

Å³

Cell a

12.8496

Cell b

12.8496

Cell c

12.8496

α angle

109.52

β angle

109.52

γ angle

109.37

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr6ZnAg2(GeSe4)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

0.0000

eV/atom

Formation energy

-1.0431

eV/atom

Corrected total energy

-243.3734

Raw total energy

-243.3735

Electronic Structure

Indirect band gap

1.2694

Direct band gap

1.2694

DOS at Fermi level

-0.0141

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C4D6E16_6_spg122

Decomposition

Sr6ZnAg2(GeSe4)4

Computed at

2025-03-01 03:23:08

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: agm010917675).

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 agm010917675
data_agm010917675
_cell_length_a     12.84961
_cell_length_b     12.84961
_cell_length_c     12.84961
_cell_angle_alpha  109.51977
_cell_angle_beta   109.51977
_cell_angle_gamma  109.37417
_cell_volume       1633.23048
_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
  Sr1 Sr 0.90043 0.40043 0.50000 1.00000
  Sr2 Sr 0.39885 0.62500 0.27385 1.00000
  Sr3 Sr 0.87500 0.60115 0.22615 1.00000
  Sr4 Sr 0.10948 0.62500 0.98448 1.00000
  Sr5 Sr 0.37500 0.64885 0.77385 1.00000
  Sr6 Sr 0.59957 0.09957 0.50000 1.00000
  Sr7 Sr 0.87500 0.89052 0.51552 1.00000
  Sr8 Sr 0.35115 0.12500 0.72615 1.00000
  Sr9 Sr 0.84957 0.84957 0.00000 1.00000
  Sr10 Sr 0.37500 0.35948 0.48448 1.00000
  Sr11 Sr 0.15043 0.15043 0.00000 1.00000
  Sr12 Sr 0.64052 0.12500 0.01552 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Ag1 Ag 0.76033 0.62500 0.63533 1.00000
  Ag2 Ag 0.37500 0.01033 0.13533 1.00000
  Ag3 Ag 0.98967 0.12500 0.36467 1.00000
  Ag4 Ag 0.87500 0.23967 0.86467 1.00000
  Ge1 Ge 0.59004 0.38404 0.25703 1.00000
  Ge2 Ge 0.08301 0.37701 0.24297 1.00000
  Ge3 Ge 0.66699 0.40996 0.79401 1.00000
  Ge4 Ge 0.61596 0.87299 0.20599 1.00000
  Ge5 Ge 0.62299 0.86596 0.70599 1.00000
  Ge6 Ge 0.15996 0.91699 0.29401 1.00000
  Ge7 Ge 0.13404 0.84004 0.75703 1.00000
  Ge8 Ge 0.12701 0.33301 0.74297 1.00000
  Se1 Se 0.40473 0.37809 0.25610 1.00000
  Se2 Se 0.60015 0.67563 0.71147 1.00000
  Se3 Se 0.27215 0.55493 0.44217 1.00000
  Se4 Se 0.65742 0.38646 0.59757 1.00000
  Se5 Se 0.89863 0.37199 0.24390 1.00000
  Se6 Se 0.47785 0.42003 0.78278 1.00000
  Se7 Se 0.11132 0.39985 0.07548 1.00000
  Se8 Se 0.30493 0.52215 0.94217 1.00000
  Se9 Se 0.78584 0.57437 0.42452 1.00000
  Se10 Se 0.44507 0.88724 0.71722 1.00000
  Se11 Se 0.17003 0.72785 0.28278 1.00000
  Se12 Se 0.11276 0.82997 0.55783 1.00000
  Se13 Se 0.42563 0.85015 0.21147 1.00000
  Se14 Se 0.62191 0.87801 0.02664 1.00000
  Se15 Se 0.85137 0.59527 0.97336 1.00000
  Se16 Se 0.12809 0.65473 0.75610 1.00000
  Se17 Se 0.63724 0.69507 0.21722 1.00000
  Se18 Se 0.96416 0.88868 0.28853 1.00000
  Se19 Se 0.34527 0.10137 0.47336 1.00000
  Se20 Se 0.62801 0.87191 0.52664 1.00000
  Se21 Se 0.13646 0.90742 0.09757 1.00000
  Se22 Se 0.61354 0.21110 0.27096 1.00000
  Se23 Se 0.32437 0.03584 0.92452 1.00000
  Se24 Se 0.96110 0.86354 0.77096 1.00000
  Se25 Se 0.78890 0.05986 0.40243 1.00000
  Se26 Se 0.09258 0.19014 0.22904 1.00000
  Se27 Se 0.94014 0.34258 0.72904 1.00000
  Se28 Se 0.14985 0.36132 0.57548 1.00000
  Se29 Se 0.57997 0.36276 0.05783 1.00000
  Se30 Se 0.80986 0.03890 0.90243 1.00000
  Se31 Se 0.12199 0.14863 0.74390 1.00000
  Se32 Se 0.63868 0.21416 0.78853 1.00000

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