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Ac(Zn2Ge)2

Alexandria ALEX

Alex-ID: agm003461256 · Space group: R-3m (#166)

Basic Information

Formula
Ac(Zn2Ge)2
Alex-ID
agm003461256
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
140.79
ų
Cell a
4.5266
Å
Cell b
4.5266
Å
Cell c
8.3537
Å
α angle
74.28
°
β angle
74.28
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Zn2Ge)2
Ac
1.00 · 14.3%
Zn
4.00 · 57.1%
Ge
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1199
eV/atom
Formation energy
-0.2044
eV/atom
Corrected total energy
-19.8872
eV
Raw total energy
-19.8872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_564_spg166

Decomposition

AcZn13 Ac(ZnGe)2 Ge

Computed at

2022-02-20 07:23:50.739153

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: agm003461256).

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 agm003461256
data_agm003461256
_cell_length_a     4.52658
_cell_length_b     4.52658
_cell_length_c     8.35365
_cell_angle_alpha  74.28013
_cell_angle_beta   74.28013
_cell_angle_gamma  60.00000
_cell_volume       140.79313
_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 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.43976 0.43976 0.68073 1.00000
  Zn2 Zn 0.14092 0.14092 0.57725 1.00000
  Zn3 Zn 0.56024 0.56024 0.31927 1.00000
  Zn4 Zn 0.85908 0.85908 0.42275 1.00000
  Ge1 Ge 0.25014 0.25014 0.24957 1.00000
  Ge2 Ge 0.74986 0.74986 0.75043 1.00000
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