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ZrTiSn(O2F)2

Alexandria ALEX

Alex-ID: agm010873307 · Space group: Cc (#9)

Basic Information

Formula
ZrTiSn(O2F)2
Alex-ID
agm010873307
Elements
5
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
342.51
ų
Cell a
7.0298
Å
Cell b
7.0298
Å
Cell c
8.2032
Å
α angle
71.87
°
β angle
71.87
°
γ angle
102.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZrTiSn(O2F)2
Zr
2.00 · 11.1%
Ti
2.00 · 11.1%
Sn
2.00 · 11.1%
O
8.00 · 44.4%
F
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0838
eV/atom
Formation energy
-3.2200
eV/atom
Corrected total energy
-144.2004
eV
Raw total energy
-138.5820
eV

Electronic Structure

Indirect band gap
2.8179
eV
Direct band gap
2.8179
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2E4_60_spg9

Decomposition

ZrSn6F16 Sn4OF6 TiO2 ZrO2

Computed at

2024-06-24 11:33:33.943540

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: agm010873307).

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 agm010873307
data_agm010873307
_cell_length_a     7.02979
_cell_length_b     7.02979
_cell_length_c     8.20317
_cell_angle_alpha  71.86625
_cell_angle_beta   71.86625
_cell_angle_gamma  102.83499
_cell_volume       342.51410
_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 0.50002 0.48750 0.02952 1.00000
  Zr2 Zr 0.48750 0.50002 0.52952 1.00000
  Ti1 Ti 0.03238 0.38712 0.93978 1.00000
  Ti2 Ti 0.38712 0.03238 0.43978 1.00000
  Sn1 Sn 0.99961 0.86771 0.89770 1.00000
  Sn2 Sn 0.86771 0.99961 0.39770 1.00000
  O1 O 0.23447 0.52835 0.99749 1.00000
  O2 O 0.11916 0.90962 0.61339 1.00000
  O3 O 0.52835 0.23447 0.49749 1.00000
  O4 O 0.52199 0.82907 0.46616 1.00000
  O5 O 0.18164 0.38080 0.71092 1.00000
  O6 O 0.90962 0.11916 0.11339 1.00000
  O7 O 0.82907 0.52199 0.96616 1.00000
  O8 O 0.38080 0.18164 0.21092 1.00000
  F1 F 0.67484 0.82963 0.89544 1.00000
  F2 F 0.56502 0.45119 0.76965 1.00000
  F3 F 0.82963 0.67484 0.39544 1.00000
  F4 F 0.45119 0.56502 0.26965 1.00000
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