Cu5(GeTe4)3

Alexandria ALEX

Alex-ID: agm001817596 · Space group: Ia-3d (#230)

Alexandria Database API

Basic Information

Formula

Cu5(GeTe4)3

Alex-ID

agm001817596

Elements

Sites

Space group

Ia-3d (#230)

Crystal system

cubic

Volume

2,203.56

Å³

Cell a

14.1987

Cell b

14.1987

Cell c

14.1987

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cu5(GeTe4)3

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

Energy & Stability

Energy above hull

0.2483

eV/atom

Formation energy

0.1766

eV/atom

Corrected total energy

-275.2823

Raw total energy

-275.2823

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

82.4363

Total magnetisation

-0.0003

μB

Additional Information

Prototype ID

A3B5C12_37_spg230

Decomposition

Cu3GeTe4 GeTe Te

Computed at

2021-07-22 22:36:23.477730

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: agm001817596).

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 agm001817596
data_agm001817596
_cell_length_a     14.19871
_cell_length_b     14.19871
_cell_length_c     14.19871
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2203.55908
_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
  Ge1 Ge 0.75000 0.37500 0.12500 1.00000
  Ge2 Ge 0.87500 0.75000 0.12500 1.00000
  Ge3 Ge 0.37500 0.75000 0.62500 1.00000
  Ge4 Ge 0.25000 0.12500 0.37500 1.00000
  Ge5 Ge 0.87500 0.12500 0.25000 1.00000
  Ge6 Ge 0.37500 0.62500 0.25000 1.00000
  Ge7 Ge 0.62500 0.37500 0.75000 1.00000
  Ge8 Ge 0.12500 0.87500 0.75000 1.00000
  Ge9 Ge 0.75000 0.87500 0.62500 1.00000
  Ge10 Ge 0.62500 0.25000 0.37500 1.00000
  Ge11 Ge 0.12500 0.25000 0.87500 1.00000
  Ge12 Ge 0.25000 0.62500 0.87500 1.00000
  Cu1 Cu 0.12500 0.37500 0.25000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.00000 0.00000 0.00000 1.00000
  Cu4 Cu 0.37500 0.25000 0.12500 1.00000
  Cu5 Cu 0.50000 0.00000 0.50000 1.00000
  Cu6 Cu 0.50000 0.50000 0.00000 1.00000
  Cu7 Cu 0.12500 0.75000 0.37500 1.00000
  Cu8 Cu 0.75000 0.12500 0.87500 1.00000
  Cu9 Cu 0.75000 0.62500 0.37500 1.00000
  Cu10 Cu 0.37500 0.12500 0.75000 1.00000
  Cu11 Cu 0.62500 0.87500 0.25000 1.00000
  Cu12 Cu 0.50000 0.50000 0.50000 1.00000
  Cu13 Cu 0.50000 0.00000 0.00000 1.00000
  Cu14 Cu 0.00000 0.00000 0.50000 1.00000
  Cu15 Cu 0.25000 0.37500 0.62500 1.00000
  Cu16 Cu 0.25000 0.87500 0.12500 1.00000
  Cu17 Cu 0.00000 0.50000 0.50000 1.00000
  Cu18 Cu 0.87500 0.25000 0.62500 1.00000
  Cu19 Cu 0.62500 0.75000 0.87500 1.00000
  Cu20 Cu 0.87500 0.62500 0.75000 1.00000
  Te1 Te 0.71098 0.12471 0.03604 1.00000
  Te2 Te 0.32505 0.53604 0.41133 1.00000
  Te3 Te 0.96396 0.37529 0.28902 1.00000
  Te4 Te 0.53604 0.21098 0.12471 1.00000
  Te5 Te 0.58628 0.71098 0.67495 1.00000
  Te6 Te 0.96396 0.58867 0.17495 1.00000
  Te7 Te 0.32505 0.78902 0.41372 1.00000
  Te8 Te 0.08867 0.91372 0.12471 1.00000
  Te9 Te 0.58867 0.96396 0.67495 1.00000
  Te10 Te 0.71098 0.58628 0.17495 1.00000
  Te11 Te 0.78902 0.46396 0.37529 1.00000
  Te12 Te 0.82505 0.91133 0.03604 1.00000
  Te13 Te 0.12471 0.71098 0.53604 1.00000
  Te14 Te 0.37529 0.41133 0.08628 1.00000
  Te15 Te 0.08628 0.91133 0.37529 1.00000
  Te16 Te 0.41372 0.12471 0.58867 1.00000
  Te17 Te 0.08628 0.17495 0.21098 1.00000
  Te18 Te 0.46396 0.67495 0.08867 1.00000
  Te19 Te 0.82505 0.91372 0.28902 1.00000
  Te20 Te 0.12471 0.41372 0.08867 1.00000
  Te21 Te 0.37529 0.96396 0.78902 1.00000
  Te22 Te 0.58867 0.62471 0.41372 1.00000
  Te23 Te 0.91133 0.82505 0.53604 1.00000
  Te24 Te 0.78902 0.32505 0.91372 1.00000
  Te25 Te 0.41133 0.37529 0.58628 1.00000
  Te26 Te 0.08867 0.17495 0.46396 1.00000
  Te27 Te 0.21098 0.67495 0.08628 1.00000
  Te28 Te 0.17495 0.08628 0.71098 1.00000
  Te29 Te 0.62471 0.03604 0.21098 1.00000
  Te30 Te 0.87529 0.58628 0.91133 1.00000
  Te31 Te 0.53604 0.32505 0.91133 1.00000
  Te32 Te 0.58628 0.87529 0.41133 1.00000
  Te33 Te 0.91372 0.82505 0.78902 1.00000
  Te34 Te 0.91372 0.08867 0.62471 1.00000
  Te35 Te 0.87529 0.28902 0.46396 1.00000
  Te36 Te 0.17495 0.08867 0.96396 1.00000
  Te37 Te 0.62471 0.58867 0.91372 1.00000
  Te38 Te 0.41133 0.03604 0.32505 1.00000
  Te39 Te 0.28902 0.41372 0.82505 1.00000
  Te40 Te 0.21098 0.53604 0.62471 1.00000
  Te41 Te 0.91133 0.08628 0.87529 1.00000
  Te42 Te 0.67495 0.21098 0.58628 1.00000
  Te43 Te 0.46396 0.78902 0.87529 1.00000
  Te44 Te 0.03604 0.41133 0.82505 1.00000
  Te45 Te 0.41372 0.28902 0.32505 1.00000
  Te46 Te 0.03604 0.62471 0.71098 1.00000
  Te47 Te 0.67495 0.46396 0.58867 1.00000
  Te48 Te 0.28902 0.87529 0.96396 1.00000

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