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Sr3Ca2Zn7

Alexandria ALEX

Alex-ID: agm024301994 · Space group: C2/m (#12)

Basic Information

Formula
Sr3Ca2Zn7
Alex-ID
agm024301994
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.83
ų
Cell a
6.5099
Å
Cell b
6.5099
Å
Cell c
9.3240
Å
α angle
73.74
°
β angle
106.26
°
γ angle
122.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Ca2Zn7
Sr
3.00 · 25.0%
Ca
2.00 · 16.7%
Zn
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-0.1212
eV/atom
Corrected total energy
-19.4745
eV
Raw total energy
-19.4745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0154
eV
DOS at Fermi level
9.3489
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

CaZn2 SrZn

Computed at

2025-05-15 16:32:56

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: agm024301994).

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 agm024301994
data_agm024301994
_cell_length_a     6.50990
_cell_length_b     6.50990
_cell_length_c     9.32401
_cell_angle_alpha  73.74364
_cell_angle_beta   106.25636
_cell_angle_gamma  122.19352
_cell_volume       316.83195
_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 0.50000 1.00000
  Sr2 Sr 0.83376 0.16624 0.08583 1.00000
  Sr3 Sr 0.16624 0.83376 0.91417 1.00000
  Ca1 Ca 0.67693 0.32307 0.51915 1.00000
  Ca2 Ca 0.32307 0.67693 0.48085 1.00000
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.43717 0.56283 0.23805 1.00000
  Zn3 Zn 0.33638 0.10039 0.22227 1.00000
  Zn4 Zn 0.89961 0.66362 0.22227 1.00000
  Zn5 Zn 0.56283 0.43717 0.76195 1.00000
  Zn6 Zn 0.10039 0.33638 0.77773 1.00000
  Zn7 Zn 0.66362 0.89961 0.77773 1.00000
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