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HEAS Data Platform · Materials Science Database

Ca3(ZnAg)4

Alexandria ALEX

Alex-ID: agm003380682 · Space group: I-43m (#217)

Basic Information

Formula
Ca3(ZnAg)4
Alex-ID
agm003380682
Elements
3
Sites
11
Space group
I-43m (#217)
Crystal system
cubic
Volume
256.90
ų
Cell a
6.9363
Å
Cell b
6.9363
Å
Cell c
6.9363
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca3(ZnAg)4
Ca
3.00 · 27.3%
Zn
4.00 · 36.4%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1115
eV/atom
Formation energy
-0.1705
eV/atom
Corrected total energy
-24.3992
eV
Raw total energy
-24.3992
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1321
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_2_spg217

Decomposition

Ca4Zn3Ag5 CaZnAg CaZn3Ag2

Computed at

2022-02-09 01:20:00.048877

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: agm003380682).

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 agm003380682
data_agm003380682
_cell_length_a     6.93632
_cell_length_b     6.93632
_cell_length_c     6.93632
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       256.90133
_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 0.00000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.00000 0.50000 0.50000 1.00000
  Zn1 Zn 0.00000 0.61699 0.00000 1.00000
  Zn2 Zn 0.61699 0.00000 0.00000 1.00000
  Zn3 Zn 0.00000 0.00000 0.61699 1.00000
  Zn4 Zn 0.38301 0.38301 0.38301 1.00000
  Ag1 Ag 0.00000 0.26042 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.26042 1.00000
  Ag3 Ag 0.26042 0.00000 0.00000 1.00000
  Ag4 Ag 0.73958 0.73958 0.73958 1.00000
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