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Cs2Ge7Au12

Alexandria ALEX

Alex-ID: agm005671465 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
Cs2Ge7Au12
Alex-ID
agm005671465
Elements
3
Sites
21
Space group
P-1 (#2)
Crystal system
triclinic
Volume
512.64
ų
Cell a
6.8232
Å
Cell b
9.1796
Å
Cell c
9.7947
Å
α angle
119.51
°
β angle
78.00
°
γ angle
105.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Ge7Au12
Cs
2.00 · 9.5%
Ge
7.00 · 33.3%
Au
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-0.0584
eV/atom
Corrected total energy
-74.5895
eV
Raw total energy
-74.5895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1194
eV
DOS at Fermi level
6.9189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7C12_28_spg2

Decomposition

CsGe2Au3 Au Ge

Computed at

2023-06-21 10:34:53.311030

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: agm005671465).

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
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm005671465
data_agm005671465
_cell_length_a     6.82321
_cell_length_b     9.17959
_cell_length_c     9.79467
_cell_angle_alpha  119.51252
_cell_angle_beta   77.99541
_cell_angle_gamma  105.34711
_cell_volume       512.63723
_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
  Cs1 Cs 0.18392 0.31393 0.67284 1.00000
  Cs2 Cs 0.81608 0.68607 0.32716 1.00000
  Ge1 Ge 0.50000 0.00000 0.00000 1.00000
  Ge2 Ge 0.36372 0.94842 0.28481 1.00000
  Ge3 Ge 0.21838 0.36686 0.08829 1.00000
  Ge4 Ge 0.13296 0.72290 0.68366 1.00000
  Ge5 Ge 0.63628 0.05158 0.71519 1.00000
  Ge6 Ge 0.78162 0.63314 0.91171 1.00000
  Ge7 Ge 0.86704 0.27710 0.31634 1.00000
  Au1 Au 0.40659 0.64480 0.07870 1.00000
  Au2 Au 0.21890 0.50969 0.38927 1.00000
  Au3 Au 0.34542 0.86693 0.50999 1.00000
  Au4 Au 0.59341 0.35520 0.92130 1.00000
  Au5 Au 0.78110 0.49031 0.61073 1.00000
  Au6 Au 0.65458 0.13307 0.49001 1.00000
  Au7 Au 0.18655 0.13082 0.23156 1.00000
  Au8 Au 0.23772 0.05995 0.85974 1.00000
  Au9 Au 0.16203 0.76528 0.96460 1.00000
  Au10 Au 0.81345 0.86918 0.76844 1.00000
  Au11 Au 0.76228 0.94005 0.14026 1.00000
  Au12 Au 0.83797 0.23472 0.03540 1.00000
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