Ge5(AuSe4)3

Alexandria ALEX

Alex-ID: agm001817574 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Ge5(AuSe4)3

Alex-ID

agm001817574

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

2,097.02

Å³

Cell a

13.9661

Cell b

13.9661

Cell c

13.9661

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge5(AuSe4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.2924

eV/atom

Formation energy

0.0698

eV/atom

Corrected total energy

-293.6440

Raw total energy

-293.6440

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

57.5384

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

A3B5C12_44_spg230

Decomposition

AuSe GeSe2 Au

Computed at

2021-07-23 19:01:53.124874

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: agm001817574).

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…

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm001817574
data_agm001817574
_cell_length_a     13.96608
_cell_length_b     13.96608
_cell_length_c     13.96608
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2097.01718
_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
  Au1 Au 0.75000 0.37500 0.12500 1.00000
  Au2 Au 0.87500 0.75000 0.12500 1.00000
  Au3 Au 0.37500 0.75000 0.62500 1.00000
  Au4 Au 0.25000 0.12500 0.37500 1.00000
  Au5 Au 0.87500 0.12500 0.25000 1.00000
  Au6 Au 0.37500 0.62500 0.25000 1.00000
  Au7 Au 0.62500 0.37500 0.75000 1.00000
  Au8 Au 0.12500 0.87500 0.75000 1.00000
  Au9 Au 0.75000 0.87500 0.62500 1.00000
  Au10 Au 0.62500 0.25000 0.37500 1.00000
  Au11 Au 0.12500 0.25000 0.87500 1.00000
  Au12 Au 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
  Se1 Se 0.69646 0.14619 0.02722 1.00000
  Se2 Se 0.33076 0.52722 0.38103 1.00000
  Se3 Se 0.97278 0.35381 0.30354 1.00000
  Se4 Se 0.52722 0.19646 0.14619 1.00000
  Se5 Se 0.55027 0.69646 0.66924 1.00000
  Se6 Se 0.97278 0.61897 0.16924 1.00000
  Se7 Se 0.33076 0.80354 0.44973 1.00000
  Se8 Se 0.11897 0.94973 0.14619 1.00000
  Se9 Se 0.61897 0.97278 0.66924 1.00000
  Se10 Se 0.69646 0.55027 0.16924 1.00000
  Se11 Se 0.80354 0.47278 0.35381 1.00000
  Se12 Se 0.83076 0.88103 0.02722 1.00000
  Se13 Se 0.14619 0.69646 0.52722 1.00000
  Se14 Se 0.35381 0.38103 0.05027 1.00000
  Se15 Se 0.05027 0.88103 0.35381 1.00000
  Se16 Se 0.44973 0.14619 0.61897 1.00000
  Se17 Se 0.05027 0.16924 0.19646 1.00000
  Se18 Se 0.47278 0.66924 0.11897 1.00000
  Se19 Se 0.83076 0.94973 0.30354 1.00000
  Se20 Se 0.14619 0.44973 0.11897 1.00000
  Se21 Se 0.35381 0.97278 0.80354 1.00000
  Se22 Se 0.61897 0.64619 0.44973 1.00000
  Se23 Se 0.88103 0.83076 0.52722 1.00000
  Se24 Se 0.80354 0.33076 0.94973 1.00000
  Se25 Se 0.38103 0.35381 0.55027 1.00000
  Se26 Se 0.11897 0.16924 0.47278 1.00000
  Se27 Se 0.19646 0.66924 0.05027 1.00000
  Se28 Se 0.16924 0.05027 0.69646 1.00000
  Se29 Se 0.64619 0.02722 0.19646 1.00000
  Se30 Se 0.85381 0.55027 0.88103 1.00000
  Se31 Se 0.52722 0.33076 0.88103 1.00000
  Se32 Se 0.55027 0.85381 0.38103 1.00000
  Se33 Se 0.94973 0.83076 0.80354 1.00000
  Se34 Se 0.94973 0.11897 0.64619 1.00000
  Se35 Se 0.85381 0.30354 0.47278 1.00000
  Se36 Se 0.16924 0.11897 0.97278 1.00000
  Se37 Se 0.64619 0.61897 0.94973 1.00000
  Se38 Se 0.38103 0.02722 0.33076 1.00000
  Se39 Se 0.30354 0.44973 0.83076 1.00000
  Se40 Se 0.19646 0.52722 0.64619 1.00000
  Se41 Se 0.88103 0.05027 0.85381 1.00000
  Se42 Se 0.66924 0.19646 0.55027 1.00000
  Se43 Se 0.47278 0.80354 0.85381 1.00000
  Se44 Se 0.02722 0.38103 0.83076 1.00000
  Se45 Se 0.44973 0.30354 0.33076 1.00000
  Se46 Se 0.02722 0.64619 0.69646 1.00000
  Se47 Se 0.66924 0.47278 0.61897 1.00000
  Se48 Se 0.30354 0.85381 0.97278 1.00000

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