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Ac2Zn2Ag3

Alexandria ALEX

Alex-ID: agm009087470 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Zn2Ag3
Alex-ID
agm009087470
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
172.06
ų
Cell a
5.9299
Å
Cell b
5.9299
Å
Cell c
7.0104
Å
α angle
72.72
°
β angle
107.28
°
γ angle
132.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Zn2Ag3
Ac
2.00 · 28.6%
Zn
2.00 · 28.6%
Ag
3.00 · 42.9%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
-0.2660
eV/atom
Corrected total energy
-21.1888
eV
Raw total energy
-21.1888
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_100_spg12

Decomposition

AcAg3 Ac2ZnAg3 AcZn4

Computed at

2025-06-06 05:42:59

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: agm009087470).

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 agm009087470
data_agm009087470
_cell_length_a     5.92986
_cell_length_b     5.92986
_cell_length_c     7.01043
_cell_angle_alpha  72.71560
_cell_angle_beta   107.28440
_cell_angle_gamma  132.44279
_cell_volume       172.05695
_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 0.64523 0.35477 0.27242 1.00000
  Ac2 Ac 0.35477 0.64523 0.72758 1.00000
  Zn1 Zn 0.90590 0.09410 0.08842 1.00000
  Zn2 Zn 0.09410 0.90590 0.91158 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.66012 0.33988 0.77048 1.00000
  Ag3 Ag 0.33988 0.66012 0.22952 1.00000
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