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Zr6Sn2O

Alexandria ALEX

Alex-ID: agm005776574 · Space group: P4/mnc (#128)

Basic Information

Formula
Zr6Sn2O
Alex-ID
agm005776574
Elements
3
Sites
18
Space group
P4/mnc (#128)
Crystal system
tetragonal
Volume
366.39
ų
Cell a
6.1831
Å
Cell b
6.1831
Å
Cell c
9.5836
Å
α angle
90.00
°
β angle
90.01
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Zr6Sn2O
Zr
12.00 · 66.7%
Sn
4.00 · 22.2%
O
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0924
eV/atom
Formation energy
-0.9262
eV/atom
Corrected total energy
-145.1764
eV
Raw total energy
-143.7718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
9.0209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_186_spg128

Decomposition

Zr10Sn6O Zr5Sn3 Zr3O

Computed at

2023-07-09 04:10:23.895790

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: agm005776574).

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 agm005776574
data_agm005776574
_cell_length_a     6.18313
_cell_length_b     6.18309
_cell_length_c     9.58359
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00587
_cell_angle_gamma  90.00000
_cell_volume       366.38871
_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
  Zr1 Zr 0.00026 0.00023 0.24996 1.00000
  Zr2 Zr 0.71341 0.77286 0.49996 1.00000
  Zr3 Zr 0.72713 0.78662 0.00007 1.00000
  Zr4 Zr 0.77287 0.28662 0.49993 1.00000
  Zr5 Zr 0.78659 0.27286 0.00004 1.00000
  Zr6 Zr 0.49974 0.50023 0.25004 1.00000
  Zr7 Zr 0.99974 0.99977 0.75004 1.00000
  Zr8 Zr 0.28659 0.22714 0.50004 1.00000
  Zr9 Zr 0.27287 0.21338 0.99993 1.00000
  Zr10 Zr 0.22713 0.71338 0.50007 1.00000
  Zr11 Zr 0.21341 0.72714 0.99996 1.00000
  Zr12 Zr 0.50026 0.49977 0.74996 1.00000
  Sn1 Sn 0.00019 0.49970 0.75001 1.00000
  Sn2 Sn 0.49981 0.99970 0.74999 1.00000
  Sn3 Sn 0.50019 0.00030 0.25001 1.00000
  Sn4 Sn 0.99981 0.50030 0.24999 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
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