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Ca3Zn4Ag7

Alexandria ALEX

Alex-ID: agm005698984 · Space group: C2/m (#12)

Basic Information

Formula
Ca3Zn4Ag7
Alex-ID
agm005698984
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.61
ų
Cell a
4.5050
Å
Cell b
8.5091
Å
Cell c
8.6054
Å
α angle
67.78
°
β angle
74.83
°
γ angle
74.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn4Ag7
Ca
3.00 · 21.4%
Zn
4.00 · 28.6%
Ag
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.2289
eV/atom
Corrected total energy
-34.2821
eV
Raw total energy
-34.2821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9371
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C7_31_spg12

Decomposition

Ca2ZnAg3 Ca2Ag7 CaZn3Ag2

Computed at

2023-06-29 16:13:24.063104

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: agm005698984).

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 agm005698984
data_agm005698984
_cell_length_a     4.50496
_cell_length_b     8.50909
_cell_length_c     8.60542
_cell_angle_alpha  67.77906
_cell_angle_beta   74.82600
_cell_angle_gamma  74.65002
_cell_volume       289.61256
_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 0.31109 0.19440 0.18343 1.00000
  Ca2 Ca 0.68891 0.80560 0.81657 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.67015 0.45987 0.19983 1.00000
  Zn2 Zn 0.32985 0.54013 0.80017 1.00000
  Zn3 Zn 0.87710 0.90638 0.33942 1.00000
  Zn4 Zn 0.12290 0.09362 0.66058 1.00000
  Ag1 Ag 0.31646 0.83024 0.53684 1.00000
  Ag2 Ag 0.50020 0.21300 0.78660 1.00000
  Ag3 Ag 0.86200 0.36823 0.90778 1.00000
  Ag4 Ag 0.68354 0.16976 0.46316 1.00000
  Ag5 Ag 0.13800 0.63177 0.09222 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.49980 0.78700 0.21340 1.00000
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