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Ca3Zn7Ag2

Alexandria ALEX

Alex-ID: agm003352182 · Space group: R-3m (#166)

Basic Information

Formula
Ca3Zn7Ag2
Alex-ID
agm003352182
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
235.25
ų
Cell a
5.5027
Å
Cell b
5.5027
Å
Cell c
9.5169
Å
α angle
73.20
°
β angle
73.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn7Ag2
Ca
3.00 · 25.0%
Zn
7.00 · 58.3%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0212
eV/atom
Formation energy
-0.2450
eV/atom
Corrected total energy
-23.5961
eV
Raw total energy
-23.5961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1148
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

Ca3Zn11 CaZnAg CaZn3Ag2

Computed at

2022-02-02 20:24:59.846198

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: agm003352182).

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 agm003352182
data_agm003352182
_cell_length_a     5.50270
_cell_length_b     5.50270
_cell_length_c     9.51692
_cell_angle_alpha  73.19585
_cell_angle_beta   73.19585
_cell_angle_gamma  60.00000
_cell_volume       235.24624
_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 0.00000 0.00000 0.00000 1.00000
  Ca2 Ca 0.85668 0.85668 0.42997 1.00000
  Ca3 Ca 0.14332 0.14332 0.57003 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.91983 0.41347 0.25323 1.00000
  Zn3 Zn 0.41347 0.91983 0.25323 1.00000
  Zn4 Zn 0.41347 0.41347 0.25323 1.00000
  Zn5 Zn 0.08017 0.58653 0.74677 1.00000
  Zn6 Zn 0.58653 0.58653 0.74677 1.00000
  Zn7 Zn 0.58653 0.08017 0.74677 1.00000
  Ag1 Ag 0.66551 0.66551 0.00346 1.00000
  Ag2 Ag 0.33449 0.33449 0.99654 1.00000
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