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Sr3Ca7Zn2

Alexandria ALEX

Alex-ID: agm101287166 · Space group: R-3m (#166)

Basic Information

Formula
Sr3Ca7Zn2
Alex-ID
agm101287166
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
506.43
ų
Cell a
11.3350
Å
Cell b
11.3350
Å
Cell c
11.3350
Å
α angle
38.47
°
β angle
38.47
°
γ angle
38.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca7Zn2
Sr
3.00 · 25.0%
Ca
7.00 · 58.3%
Zn
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0607
eV/atom
Formation energy
-0.0257
eV/atom
Corrected total energy
-21.9471
eV
Raw total energy
-21.9471
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Ca5Zn3 Sr Ca

Computed at

2025-05-15 17:58:45

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: agm101287166).

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 agm101287166
data_agm101287166
_cell_length_a     11.33500
_cell_length_b     11.33500
_cell_length_c     11.33500
_cell_angle_alpha  38.47221
_cell_angle_beta   38.47221
_cell_angle_gamma  38.47221
_cell_volume       506.42721
_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 0.00000 0.00000 0.00000 1.00000
  Sr2 Sr 0.85617 0.85617 0.85617 1.00000
  Sr3 Sr 0.14383 0.14383 0.14383 1.00000
  Ca1 Ca 0.50000 0.50000 0.50000 1.00000
  Ca2 Ca 0.43030 0.43030 0.93385 1.00000
  Ca3 Ca 0.93385 0.43030 0.43030 1.00000
  Ca4 Ca 0.43030 0.93385 0.43030 1.00000
  Ca5 Ca 0.56970 0.56970 0.06615 1.00000
  Ca6 Ca 0.56970 0.06615 0.56970 1.00000
  Ca7 Ca 0.06615 0.56970 0.56970 1.00000
  Zn1 Zn 0.66603 0.66603 0.66603 1.00000
  Zn2 Zn 0.33397 0.33397 0.33397 1.00000
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