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Sr7Zn2

Alexandria ALEX

Alex-ID: agm034408065 · Space group: C2/m (#12)

Basic Information

Formula
Sr7Zn2
Alex-ID
agm034408065
Elements
2
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
402.28
ų
Cell a
7.5421
Å
Cell b
7.5421
Å
Cell c
12.8594
Å
α angle
83.78
°
β angle
96.22
°
γ angle
146.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr7Zn2
Sr
7.00 · 77.8%
Zn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0215
eV/atom
Formation energy
-0.0671
eV/atom
Corrected total energy
-14.9872
eV
Raw total energy
-14.9872
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0384
eV
DOS at Fermi level
11.4960
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

A2B7_128_spg12

Decomposition

Sr2Zn Sr

Computed at

2025-03-02 06:13:33

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: agm034408065).

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 agm034408065
data_agm034408065
_cell_length_a     7.54209
_cell_length_b     7.54209
_cell_length_c     12.85938
_cell_angle_alpha  83.77883
_cell_angle_beta   96.22117
_cell_angle_gamma  146.39142
_cell_volume       402.28447
_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 0.75741 0.24259 0.36200 1.00000
  Sr2 Sr 0.84310 0.15690 0.91070 1.00000
  Sr3 Sr 0.15690 0.84310 0.08930 1.00000
  Sr4 Sr 0.24259 0.75741 0.63800 1.00000
  Sr5 Sr 0.55450 0.44550 0.81452 1.00000
  Sr6 Sr 0.50000 0.50000 0.50000 1.00000
  Sr7 Sr 0.44550 0.55450 0.18548 1.00000
  Zn1 Zn 0.08054 0.91946 0.33119 1.00000
  Zn2 Zn 0.91946 0.08054 0.66881 1.00000
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