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Ac3Zn6Ag5

Alexandria ALEX

Alex-ID: agm005707475 · Space group: Immm (#71)

Basic Information

Formula
Ac3Zn6Ag5
Alex-ID
agm005707475
Elements
3
Sites
14
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
312.18
ų
Cell a
4.5785
Å
Cell b
8.8043
Å
Cell c
8.8043
Å
α angle
67.86
°
β angle
74.93
°
γ angle
74.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3Zn6Ag5
Ac
3.00 · 21.4%
Zn
6.00 · 42.9%
Ag
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.2504
eV/atom
Corrected total energy
-37.7567
eV
Raw total energy
-37.7567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0068
eV
DOS at Fermi level
7.6043
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C6_14_spg71

Decomposition

AcZn3Ag2 AcAg3 AcZn4

Computed at

2023-06-30 14:23:26.665585

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: agm005707475).

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 agm005707475
data_agm005707475
_cell_length_a     4.57854
_cell_length_b     8.80432
_cell_length_c     8.80432
_cell_angle_alpha  67.85745
_cell_angle_beta   74.92894
_cell_angle_gamma  74.92894
_cell_volume       312.17714
_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
  Ac2 Ac 0.70096 0.29904 0.29904 1.00000
  Ac3 Ac 0.29904 0.70096 0.70096 1.00000
  Zn1 Zn 0.50000 0.69332 0.30668 1.00000
  Zn2 Zn 0.50000 0.30668 0.69332 1.00000
  Zn3 Zn 0.87403 0.41342 0.83852 1.00000
  Zn4 Zn 0.12597 0.58658 0.16148 1.00000
  Zn5 Zn 0.87403 0.83852 0.41342 1.00000
  Zn6 Zn 0.12597 0.16148 0.58658 1.00000
  Ag1 Ag 0.66148 0.69031 0.98673 1.00000
  Ag2 Ag 0.33852 0.30969 0.01327 1.00000
  Ag3 Ag 0.66148 0.98673 0.69031 1.00000
  Ag4 Ag 0.33852 0.01327 0.30969 1.00000
  Ag5 Ag 0.00000 0.50000 0.50000 1.00000
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