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CaZn6Ag

Alexandria ALEX

Alex-ID: agm003776409 · Space group: Pm-3 (#200)

Basic Information

Formula
CaZn6Ag
Alex-ID
agm003776409
Elements
3
Sites
8
Space group
Pm-3 (#200)
Crystal system
cubic
Volume
148.18
ų
Cell a
5.2917
Å
Cell b
5.2917
Å
Cell c
5.2917
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn6Ag
Ca
1.00 · 12.5%
Zn
6.00 · 75.0%
Ag
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2858
eV/atom
Formation energy
0.0927
eV/atom
Corrected total energy
-11.7814
eV
Raw total energy
-11.7814
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_33_spg200

Decomposition

Ca2Zn16Ag Ca2Zn17 CaZn3Ag2

Computed at

2022-04-19 22:36:58.892745

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: agm003776409).

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 agm003776409
data_agm003776409
_cell_length_a     5.29170
_cell_length_b     5.29170
_cell_length_c     5.29170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       148.17861
_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
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.50000 0.75691 0.00000 1.00000
  Zn2 Zn 0.75691 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.24309 1.00000
  Zn4 Zn 0.24309 0.00000 0.50000 1.00000
  Zn5 Zn 0.50000 0.24309 0.00000 1.00000
  Zn6 Zn 0.00000 0.50000 0.75691 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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