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Sr2Ca(ZnAg)2

Alexandria ALEX

Alex-ID: agm024184692 · Space group: R-3m (#166)

Basic Information

Formula
Sr2Ca(ZnAg)2
Alex-ID
agm024184692
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
211.17
ų
Cell a
11.7005
Å
Cell b
11.7005
Å
Cell c
11.7005
Å
α angle
22.81
°
β angle
22.81
°
γ angle
22.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2Ca(ZnAg)2
Sr
2.00 · 28.6%
Ca
1.00 · 14.3%
Zn
2.00 · 28.6%
Ag
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0467
eV/atom
Formation energy
-0.2556
eV/atom
Corrected total energy
-15.4294
eV
Raw total energy
-15.4294
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4833
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D2_76_spg12

Decomposition

CaZn2 SrAg

Computed at

2025-06-09 21:35:31

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: agm024184692).

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 agm024184692
data_agm024184692
_cell_length_a     11.70053
_cell_length_b     11.70053
_cell_length_c     11.70053
_cell_angle_alpha  22.80586
_cell_angle_beta   22.80586
_cell_angle_gamma  22.80586
_cell_volume       211.16911
_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
  Sr1 Sr 0.88582 0.88582 0.88582 1.00000
  Sr2 Sr 0.11418 0.11418 0.11418 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.38490 0.38490 0.38490 1.00000
  Zn2 Zn 0.61510 0.61510 0.61510 1.00000
  Ag1 Ag 0.28076 0.28076 0.28076 1.00000
  Ag2 Ag 0.71924 0.71924 0.71924 1.00000
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