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Sr4Ca2Zn

Alexandria ALEX

Alex-ID: agm017687750 · Space group: I4/mmm (#139)

Basic Information

Formula
Sr4Ca2Zn
Alex-ID
agm017687750
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
304.69
ų
Cell a
19.3211
Å
Cell b
19.3211
Å
Cell c
19.3211
Å
α angle
168.14
°
β angle
168.14
°
γ angle
16.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr4Ca2Zn
Sr
4.00 · 57.1%
Ca
2.00 · 28.6%
Zn
1.00 · 14.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.0323
eV/atom
Corrected total energy
-12.2668
eV
Raw total energy
-12.2668
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0279
eV
DOS at Fermi level
7.3393
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_3020_spg1

Decomposition

Ca5Zn3 Sr Ca

Computed at

2025-06-08 07:50:09

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: agm017687750).

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 agm017687750
data_agm017687750
_cell_length_a     19.32107
_cell_length_b     19.32107
_cell_length_c     19.32107
_cell_angle_alpha  168.13890
_cell_angle_beta   168.13890
_cell_angle_gamma  16.80436
_cell_volume       304.69133
_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 0.70767 0.70767 0.00000 1.00000
  Sr2 Sr 0.29233 0.29233 0.00000 1.00000
  Sr3 Sr 0.87731 0.87731 0.00000 1.00000
  Sr4 Sr 0.12269 0.12269 0.00000 1.00000
  Ca1 Ca 0.54459 0.54459 0.00000 1.00000
  Ca2 Ca 0.45541 0.45541 0.00000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
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