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Ac2(ZnAg)5

Alexandria ALEX

Alex-ID: agm005657929 · Space group: Pmmm (#47)

Basic Information

Formula
Ac2(ZnAg)5
Alex-ID
agm005657929
Elements
3
Sites
12
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
252.30
ų
Cell a
4.5226
Å
Cell b
5.5830
Å
Cell c
9.9924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2(ZnAg)5
Ac
2.00 · 16.7%
Zn
5.00 · 41.7%
Ag
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.2397
eV/atom
Corrected total energy
-31.7411
eV
Raw total energy
-31.7411
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4988
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_54_spg47

Decomposition

Ac2(ZnAg)5

Computed at

2023-06-19 14:02:23.760257

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: agm005657929).

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 agm005657929
data_agm005657929
_cell_length_a     4.52256
_cell_length_b     5.58302
_cell_length_c     9.99242
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.30388
_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 0.50000 0.00000 1.00000
  Ac2 Ac 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.74952 0.25173 1.00000
  Zn3 Zn 0.50000 0.25048 0.74827 1.00000
  Zn4 Zn 0.50000 0.25048 0.25173 1.00000
  Zn5 Zn 0.50000 0.74952 0.74827 1.00000
  Ag1 Ag 0.00000 0.50000 0.33110 1.00000
  Ag2 Ag 0.00000 0.00000 0.82269 1.00000
  Ag3 Ag 0.00000 0.00000 0.17731 1.00000
  Ag4 Ag 0.00000 0.50000 0.66890 1.00000
  Ag5 Ag 0.50000 0.00000 0.00000 1.00000
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