Navigation

HEAS Data Platform · Materials Science Database

Ac6ZnAg2

Alexandria ALEX

Alex-ID: agm005802483 · Space group: Immm (#71)

Basic Information

Formula
Ac6ZnAg2
Alex-ID
agm005802483
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
650.34
ų
Cell a
9.4551
Å
Cell b
9.4551
Å
Cell c
9.4551
Å
α angle
107.95
°
β angle
110.38
°
γ angle
110.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac6ZnAg2
Ac
12.00 · 66.7%
Zn
2.00 · 11.1%
Ag
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0568
eV/atom
Formation energy
-0.1183
eV/atom
Corrected total energy
-65.3927
eV
Raw total energy
-65.3927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
21.8100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1783_spg71

Decomposition

Ac3ZnAg2 Ac

Computed at

2023-07-10 17:43:54.762696

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: agm005802483).

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 agm005802483
data_agm005802483
_cell_length_a     9.45509
_cell_length_b     9.45509
_cell_length_c     9.45509
_cell_angle_alpha  107.94926
_cell_angle_beta   110.37676
_cell_angle_gamma  110.09841
_cell_volume       650.34373
_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 0.56258 0.73691 0.82566 1.00000
  Ac2 Ac 0.43742 0.26309 0.17434 1.00000
  Ac3 Ac 0.08875 0.26309 0.82566 1.00000
  Ac4 Ac 0.91125 0.73691 0.17434 1.00000
  Ac5 Ac 0.81025 0.74691 0.55716 1.00000
  Ac6 Ac 0.18975 0.25309 0.44284 1.00000
  Ac7 Ac 0.18975 0.74691 0.93666 1.00000
  Ac8 Ac 0.81025 0.25309 0.06334 1.00000
  Ac9 Ac 0.71058 0.38311 0.67253 1.00000
  Ac10 Ac 0.28942 0.61689 0.32747 1.00000
  Ac11 Ac 0.28942 0.96196 0.67253 1.00000
  Ac12 Ac 0.71058 0.03804 0.32747 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.37409 0.87409 1.00000
  Ag2 Ag 0.50000 0.62591 0.12591 1.00000
  Ag3 Ag 0.64802 1.00000 0.64802 1.00000
  Ag4 Ag 0.35198 0.00000 0.35198 1.00000
Get direct link