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Ac12ZnGe7

Alexandria ALEX

Alex-ID: agm003701596 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Ac12ZnGe7
Alex-ID
agm003701596
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
721.28
ų
Cell a
9.8567
Å
Cell b
9.8567
Å
Cell c
9.8567
Å
α angle
110.04
°
β angle
110.04
°
γ angle
110.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac12ZnGe7
Ac
12.00 · 60.0%
Zn
1.00 · 5.0%
Ge
7.00 · 35.0%

Energy & Stability

Energy above hull
0.2336
eV/atom
Formation energy
-0.3707
eV/atom
Corrected total energy
-90.3159
eV
Raw total energy
-90.3158
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.6132
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ac4Zn AcZn Ac4Ge3

Computed at

2022-04-14 02:08:15.184466

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: agm003701596).

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 agm003701596
data_agm003701596
_cell_length_a     9.85669
_cell_length_b     9.85669
_cell_length_c     9.85669
_cell_angle_alpha  110.03846
_cell_angle_beta   110.03846
_cell_angle_gamma  110.03846
_cell_volume       721.27850
_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
  Ac1 Ac 0.88636 0.34323 0.74050 1.00000
  Ac2 Ac 0.65677 0.25950 0.11364 1.00000
  Ac3 Ac 0.40284 0.10351 0.31999 1.00000
  Ac4 Ac 0.89649 0.68001 0.59716 1.00000
  Ac5 Ac 0.25950 0.11364 0.65677 1.00000
  Ac6 Ac 0.68001 0.59716 0.89649 1.00000
  Ac7 Ac 0.31999 0.40284 0.10351 1.00000
  Ac8 Ac 0.74050 0.88636 0.34323 1.00000
  Ac9 Ac 0.10351 0.31999 0.40284 1.00000
  Ac10 Ac 0.59716 0.89649 0.68001 1.00000
  Ac11 Ac 0.34323 0.74050 0.88636 1.00000
  Ac12 Ac 0.11364 0.65677 0.25950 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.05553 0.74125 0.96873 1.00000
  Ge2 Ge 0.25875 0.03127 0.94447 1.00000
  Ge3 Ge 0.03127 0.94447 0.25875 1.00000
  Ge4 Ge 0.50000 0.50000 0.50000 1.00000
  Ge5 Ge 0.96873 0.05553 0.74125 1.00000
  Ge6 Ge 0.74125 0.96873 0.05553 1.00000
  Ge7 Ge 0.94447 0.25875 0.03127 1.00000
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