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Hf3ZnCdNiO9

Alexandria ALEX

Alex-ID: agm011012912 · Space group: P3 (#143)

Alexandria Database API

Basic Information

Formula
Hf3ZnCdNiO9
Alex-ID
agm011012912
Elements
5
Sites
30
Space group
P3 (#143)
Crystal system
trigonal
Volume
368.61
ų
Cell a
5.4291
Å
Cell b
5.4291
Å
Cell c
14.4403
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3ZnCdNiO9
Hf
6.00 · 20.0%
Zn
2.00 · 6.7%
Cd
2.00 · 6.7%
Ni
2.00 · 6.7%
O
18.00 · 60.0%

Energy & Stability

Energy above hull
0.0778
eV/atom
Formation energy
-2.8768
eV/atom
Corrected total energy
-251.2448
eV
Raw total energy
-234.2756
eV

Electronic Structure

Indirect band gap
3.5182
eV
Direct band gap
3.5750
eV
DOS at Fermi level
0.0000
Total magnetisation
3.8178
μB

Additional Information

Prototype ID

ABCD3E9_12_spg143

Decomposition

CdO ZnO HfO2 NiO

Computed at

2024-06-01 02:23:42.617759

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: agm011012912).

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 agm011012912
data_agm011012912
_cell_length_a     5.42910
_cell_length_b     5.42910
_cell_length_c     14.44031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       368.60615
_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 0.00000 0.00000 0.85844 1.00000
  Hf2 Hf 0.66667 0.33333 0.17926 1.00000
  Hf3 Hf 0.33333 0.66667 0.51637 1.00000
  Hf4 Hf 0.33333 0.66667 0.81703 1.00000
  Hf5 Hf 0.00000 0.00000 0.14013 1.00000
  Hf6 Hf 0.66667 0.33333 0.48242 1.00000
  Zn1 Zn 0.00000 0.00000 0.35955 1.00000
  Zn2 Zn 0.66667 0.33333 0.70085 1.00000
  Cd1 Cd 0.33333 0.66667 0.29824 1.00000
  Cd2 Cd 0.00000 0.00000 0.63677 1.00000
  Ni1 Ni 0.66667 0.33333 0.97964 1.00000
  Ni2 Ni 0.33333 0.66667 0.01669 1.00000
  O1 O 0.96731 0.63930 0.08087 1.00000
  O2 O 0.64380 0.97990 0.42211 1.00000
  O3 O 0.30462 0.30873 0.76124 1.00000
  O4 O 0.67199 0.03269 0.08087 1.00000
  O5 O 0.33609 0.35620 0.42211 1.00000
  O6 O 0.00411 0.69538 0.76124 1.00000
  O7 O 0.36070 0.32801 0.08087 1.00000
  O8 O 0.02010 0.66391 0.42211 1.00000
  O9 O 0.69127 0.99589 0.76124 1.00000
  O10 O 0.73010 0.69381 0.24121 1.00000
  O11 O 0.39766 0.02334 0.58204 1.00000
  O12 O 0.03711 0.36108 0.91739 1.00000
  O13 O 0.96371 0.26990 0.24121 1.00000
  O14 O 0.62568 0.60234 0.58204 1.00000
  O15 O 0.32396 0.96289 0.91739 1.00000
  O16 O 0.30619 0.03629 0.24121 1.00000
  O17 O 0.97666 0.37432 0.58204 1.00000
  O18 O 0.63892 0.67604 0.91739 1.00000
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