Sr11(Zn2Sn3)2

Alexandria ALEX

Alex-ID: agm008575855 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula

Sr11(Zn2Sn3)2

Alex-ID

agm008575855

Elements

Sites

Space group

C2/m (#12)

Crystal system

monoclinic

Volume

715.78

Å³

Cell a

10.2146

Cell b

10.2146

Cell c

15.6634

α angle

73.41

β angle

73.41

γ angle

27.27

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Sr11(Zn2Sn3)2

11.00 · 52.4%

4.00 · 19.0%

6.00 · 28.6%

Energy & Stability

Energy above hull

0.0304

eV/atom

Formation energy

-0.5113

eV/atom

Corrected total energy

-58.4519

Raw total energy

-58.4519

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0093

DOS at Fermi level

12.5432

Total magnetisation

0.0087

μB

Additional Information

Prototype ID

A4B6C11_1_spg12

Decomposition

SrZn5 Sr2Sn SrZnSn

Computed at

2024-03-08 23:21:57.047609

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: agm008575855).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm008575855
data_agm008575855
_cell_length_a     10.21460
_cell_length_b     10.21460
_cell_length_c     15.66340
_cell_angle_alpha  73.41021
_cell_angle_beta   73.41021
_cell_angle_gamma  27.27089
_cell_volume       715.78037
_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 0.91106 0.91106 0.78353 1.00000
  Sr2 Sr 0.85888 0.85888 0.34466 1.00000
  Sr3 Sr 0.22399 0.22399 0.89318 1.00000
  Sr4 Sr 0.55694 0.55694 0.86370 1.00000
  Sr5 Sr 0.34562 0.34562 0.59959 1.00000
  Sr6 Sr 0.44306 0.44306 0.13630 1.00000
  Sr7 Sr 0.00000 0.00000 0.50000 1.00000
  Sr8 Sr 0.14112 0.14112 0.65534 1.00000
  Sr9 Sr 0.77601 0.77601 0.10682 1.00000
  Sr10 Sr 0.65438 0.65438 0.40041 1.00000
  Sr11 Sr 0.08894 0.08894 0.21647 1.00000
  Zn1 Zn 0.74708 0.74708 0.54539 1.00000
  Zn2 Zn 0.94309 0.94309 0.98060 1.00000
  Zn3 Zn 0.05691 0.05691 0.01940 1.00000
  Zn4 Zn 0.25292 0.25292 0.45461 1.00000
  Sn1 Sn 0.62499 0.62499 0.04375 1.00000
  Sn2 Sn 0.25456 0.25456 0.27419 1.00000
  Sn3 Sn 0.74544 0.74544 0.72581 1.00000
  Sn4 Sn 0.37501 0.37501 0.95625 1.00000
  Sn5 Sn 0.52134 0.52134 0.64339 1.00000
  Sn6 Sn 0.47866 0.47866 0.35661 1.00000

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