Ge3(SbAs3)2

Alexandria ALEX

Alex-ID: agm080360555 · Space group: I-43m (#217)

Alexandria Database API

Basic Information

Formula

Ge3(SbAs3)2

Alex-ID

agm080360555

Elements

Sites

Space group

I-43m (#217)

Crystal system

cubic

Volume

632.01

Å³

Cell a

9.3637

Cell b

9.3637

Cell c

9.3637

α angle

109.47

β angle

109.47

γ angle

109.47

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Ge3(SbAs3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

Energy & Stability

Energy above hull

0.0242

eV/atom

Formation energy

-0.0190

eV/atom

Corrected total energy

-100.4070

Raw total energy

-100.4070

Electronic Structure

Indirect band gap

1.1696

Direct band gap

1.2517

DOS at Fermi level

-0.0129

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

A2B3C6_903_spg217

Decomposition

GeAs2 Sb

Computed at

2025-02-24 04:46:05

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: agm080360555).

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 agm080360555
data_agm080360555
_cell_length_a     9.36374
_cell_length_b     9.36374
_cell_length_c     9.36374
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       632.01228
_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 0.25000 0.50000 1.00000
  Ge2 Ge 0.25000 0.75000 0.50000 1.00000
  Ge3 Ge 0.50000 0.75000 0.25000 1.00000
  Ge4 Ge 0.50000 0.25000 0.75000 1.00000
  Ge5 Ge 0.25000 0.50000 0.75000 1.00000
  Ge6 Ge 0.75000 0.50000 0.25000 1.00000
  Sb1 Sb 0.56710 0.56710 0.56710 1.00000
  Sb2 Sb 0.00000 0.43290 0.00000 1.00000
  Sb3 Sb 0.43290 0.00000 0.00000 1.00000
  Sb4 Sb 0.00000 0.00000 0.43290 1.00000
  As1 As 0.46595 0.22647 0.46595 1.00000
  As2 As 0.23948 0.77353 0.23948 1.00000
  As3 As 0.53405 0.00000 0.76052 1.00000
  As4 As 0.76052 0.00000 0.53405 1.00000
  As5 As 0.46595 0.46595 0.22647 1.00000
  As6 As 0.23948 0.23948 0.77353 1.00000
  As7 As 0.76052 0.53405 0.00000 1.00000
  As8 As 0.53405 0.76052 0.00000 1.00000
  As9 As 0.22647 0.46595 0.46595 1.00000
  As10 As 0.77353 0.23948 0.23948 1.00000
  As11 As 0.00000 0.76052 0.53405 1.00000
  As12 As 0.00000 0.53405 0.76052 1.00000

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