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Hf3Zr2(SnO3)5

Alexandria ALEX

Alex-ID: agm009525152 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Hf3Zr2(SnO3)5
Alex-ID
agm009525152
Elements
4
Sites
25
Space group
Cm (#8)
Crystal system
monoclinic
Volume
371.95
ų
Cell a
9.4440
Å
Cell b
9.4440
Å
Cell c
7.2615
Å
α angle
75.64
°
β angle
75.64
°
γ angle
36.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Zr2(SnO3)5
Hf
3.00 · 12.0%
Zr
2.00 · 8.0%
Sn
5.00 · 20.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.1048
eV/atom
Formation energy
-2.9159
eV/atom
Corrected total energy
-214.2419
eV
Raw total energy
-203.7075
eV

Electronic Structure

Indirect band gap
2.9503
eV
Direct band gap
2.9710
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5D15_6_spg8

Decomposition

ZrO2 HfO2 SnO

Computed at

2024-06-24 11:34:56.213443

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: agm009525152).

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 agm009525152
data_agm009525152
_cell_length_a     9.44404
_cell_length_b     9.44404
_cell_length_c     7.26147
_cell_angle_alpha  75.64269
_cell_angle_beta   75.64269
_cell_angle_gamma  36.50847
_cell_volume       371.94755
_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
  Hf1 Hf 0.00472 0.00472 0.99379 1.00000
  Hf2 Hf 0.60373 0.60373 0.59511 1.00000
  Hf3 Hf 0.20288 0.20288 0.19496 1.00000
  Zr1 Zr 0.80462 0.80462 0.79329 1.00000
  Zr2 Zr 0.40543 0.40543 0.39124 1.00000
  Sn1 Sn 0.83239 0.83239 0.24927 1.00000
  Sn2 Sn 0.03290 0.03290 0.45322 1.00000
  Sn3 Sn 0.63265 0.63265 0.05152 1.00000
  Sn4 Sn 0.23219 0.23219 0.64770 1.00000
  Sn5 Sn 0.43324 0.43324 0.85306 1.00000
  O1 O 0.68770 0.68770 0.73456 1.00000
  O2 O 0.28811 0.28811 0.33137 1.00000
  O3 O 0.89043 0.89043 0.93320 1.00000
  O4 O 0.48990 0.48990 0.53537 1.00000
  O5 O 0.08874 0.08874 0.13469 1.00000
  O6 O 0.50071 0.96866 0.01625 1.00000
  O7 O 0.10286 0.56720 0.61118 1.00000
  O8 O 0.70551 0.16731 0.20940 1.00000
  O9 O 0.30250 0.76945 0.81333 1.00000
  O10 O 0.90230 0.36850 0.41504 1.00000
  O11 O 0.96866 0.50071 0.01625 1.00000
  O12 O 0.56720 0.10286 0.61118 1.00000
  O13 O 0.16731 0.70551 0.20940 1.00000
  O14 O 0.76945 0.30250 0.81333 1.00000
  O15 O 0.36850 0.90230 0.41504 1.00000
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