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Sr5Zn2

Alexandria ALEX

Alex-ID: agm009854489 · Space group: C2/m (#12)

Basic Information

Formula
Sr5Zn2
Alex-ID
agm009854489
Elements
2
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
580.75
ų
Cell a
11.0471
Å
Cell b
11.0471
Å
Cell c
14.2836
Å
α angle
61.84
°
β angle
61.84
°
γ angle
22.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr5Zn2
Sr
10.00 · 71.4%
Zn
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0526
eV/atom
Formation energy
-0.0613
eV/atom
Corrected total energy
-22.8664
eV
Raw total energy
-22.8664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
14.6203
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5_643_spg12

Decomposition

Sr2Zn Sr

Computed at

2024-04-06 15:00:22

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: agm009854489).

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 agm009854489
data_agm009854489
_cell_length_a     11.04714
_cell_length_b     11.04714
_cell_length_c     14.28362
_cell_angle_alpha  61.83967
_cell_angle_beta   61.83967
_cell_angle_gamma  22.33469
_cell_volume       580.74895
_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 0.30003 0.30003 0.19739 1.00000
  Sr2 Sr 0.69997 0.69997 0.80261 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Sr4 Sr 0.31875 0.31875 0.52775 1.00000
  Sr5 Sr 0.51631 0.51631 0.74185 1.00000
  Sr6 Sr 0.84108 0.84108 0.90450 1.00000
  Sr7 Sr 0.68125 0.68125 0.47225 1.00000
  Sr8 Sr 0.15892 0.15892 0.09550 1.00000
  Sr9 Sr 0.00000 0.00000 0.00000 1.00000
  Sr10 Sr 0.48369 0.48369 0.25815 1.00000
  Zn1 Zn 0.63081 0.63081 0.28953 1.00000
  Zn2 Zn 0.36919 0.36919 0.71047 1.00000
  Zn3 Zn 0.85690 0.85690 0.32036 1.00000
  Zn4 Zn 0.14310 0.14310 0.67964 1.00000
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