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Hf2Zr2Cd(SnO3)5

Alexandria ALEX

Alex-ID: agm010779405 · Space group: Cm (#8)

Alexandria Database API

Basic Information

Formula
Hf2Zr2Cd(SnO3)5
Alex-ID
agm010779405
Elements
5
Sites
25
Space group
Cm (#8)
Crystal system
monoclinic
Volume
388.56
ų
Cell a
6.0754
Å
Cell b
6.0754
Å
Cell c
12.8080
Å
α angle
74.69
°
β angle
74.69
°
γ angle
59.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Zr2Cd(SnO3)5
Hf
2.00 · 8.0%
Zr
2.00 · 8.0%
Cd
1.00 · 4.0%
Sn
5.00 · 20.0%
O
15.00 · 60.0%

Energy & Stability

Energy above hull
0.2147
eV/atom
Formation energy
-2.5690
eV/atom
Corrected total energy
-196.5402
eV
Raw total energy
-186.0059
eV

Electronic Structure

Indirect band gap
0.6919
eV
Direct band gap
0.8115
eV
DOS at Fermi level
-0.2288
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5E15_4_spg8

Decomposition

Sn3O4 SnO2 ZrO2 HfO2 Cd

Computed at

2024-06-24 11:38:26.010332

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: agm010779405).

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 agm010779405
data_agm010779405
_cell_length_a     6.07544
_cell_length_b     6.07544
_cell_length_c     12.80796
_cell_angle_alpha  74.68671
_cell_angle_beta   74.68671
_cell_angle_gamma  59.63960
_cell_volume       388.56320
_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 0.09043 0.09043 0.68708 1.00000
  Hf2 Hf 0.50114 0.50114 0.51511 1.00000
  Zr1 Zr 0.70647 0.70647 0.91012 1.00000
  Zr2 Zr 0.90689 0.90689 0.31958 1.00000
  Cd1 Cd 0.31406 0.31406 0.10210 1.00000
  Sn1 Sn 0.06271 0.06271 0.01384 1.00000
  Sn2 Sn 0.45632 0.45632 0.81267 1.00000
  Sn3 Sn 0.80376 0.80376 0.64176 1.00000
  Sn4 Sn 0.30028 0.30028 0.37541 1.00000
  Sn5 Sn 0.64081 0.64081 0.24950 1.00000
  O1 O 0.68696 0.68696 0.41406 1.00000
  O2 O 0.26284 0.26284 0.54215 1.00000
  O3 O 0.88830 0.88830 0.78300 1.00000
  O4 O 0.50141 0.50141 0.96412 1.00000
  O5 O 0.05301 0.05301 0.18360 1.00000
  O6 O 0.52428 0.06651 0.25465 1.00000
  O7 O 0.24196 0.67457 0.38654 1.00000
  O8 O 0.76602 0.24363 0.60476 1.00000
  O9 O 0.41074 0.87900 0.76769 1.00000
  O10 O 0.98813 0.45687 0.99757 1.00000
  O11 O 0.06651 0.52428 0.25465 1.00000
  O12 O 0.67457 0.24196 0.38654 1.00000
  O13 O 0.24363 0.76602 0.60476 1.00000
  O14 O 0.87900 0.41074 0.76769 1.00000
  O15 O 0.45687 0.98813 0.99757 1.00000
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