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Ac5Zn2Ge5

Alexandria ALEX

Alex-ID: agm003373280 · Space group: C2/m (#12)

Basic Information

Formula
Ac5Zn2Ge5
Alex-ID
agm003373280
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
338.33
ų
Cell a
4.3943
Å
Cell b
8.3322
Å
Cell c
12.8123
Å
α angle
129.83
°
β angle
90.00
°
γ angle
105.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac5Zn2Ge5
Ac
5.00 · 41.7%
Zn
2.00 · 16.7%
Ge
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.6107
eV/atom
Corrected total energy
-53.5139
eV
Raw total energy
-53.5139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

AcZnGe AcGe

Computed at

2022-02-08 22:32:54.559023

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: agm003373280).

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 agm003373280
data_agm003373280
_cell_length_a     4.39429
_cell_length_b     8.33221
_cell_length_c     12.81232
_cell_angle_alpha  129.83386
_cell_angle_beta   90.00000
_cell_angle_gamma  105.28932
_cell_volume       338.32879
_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 0.50000 0.00000 0.50000 1.00000
  Ac2 Ac 0.60034 0.20068 0.91879 1.00000
  Ac3 Ac 0.69625 0.39249 0.32169 1.00000
  Ac4 Ac 0.30375 0.60751 0.67831 1.00000
  Ac5 Ac 0.39966 0.79932 0.08121 1.00000
  Zn1 Zn 0.14148 0.28296 0.75754 1.00000
  Zn2 Zn 0.85852 0.71704 0.24246 1.00000
  Ge1 Ge 0.06528 0.13057 0.36607 1.00000
  Ge2 Ge 0.75336 0.50673 0.82590 1.00000
  Ge3 Ge 0.24664 0.49327 0.17410 1.00000
  Ge4 Ge 0.93472 0.86943 0.63393 1.00000
  Ge5 Ge 0.00000 0.00000 0.00000 1.00000
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