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CaZr2O4

Alexandria ALEX

Alex-ID: agm003452811 · Space group: Cmcm (#63)

Basic Information

Formula
CaZr2O4
Alex-ID
agm003452811
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
182.11
ų
Cell a
3.2537
Å
Cell b
5.4783
Å
Cell c
10.6993
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZr2O4
Ca
2.00 · 14.3%
Zr
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1234
eV/atom
Formation energy
-3.3317
eV/atom
Corrected total energy
-124.5064
eV
Raw total energy
-118.8881
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0721
eV
DOS at Fermi level
5.6113
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_20_spg63

Decomposition

Zr5O2 CaZrO3 ZrO2

Computed at

2022-02-18 09:37:48.969676

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: agm003452811).

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 agm003452811
data_agm003452811
_cell_length_a     3.25370
_cell_length_b     5.47825
_cell_length_c     10.69929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  107.27542
_cell_volume       182.10732
_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
  Ca1 Ca 0.61989 0.23977 0.75000 1.00000
  Ca2 Ca 0.38011 0.76023 0.25000 1.00000
  Zr1 Zr 0.12476 0.24951 0.43316 1.00000
  Zr2 Zr 0.87524 0.75049 0.93316 1.00000
  Zr3 Zr 0.12476 0.24951 0.06684 1.00000
  Zr4 Zr 0.87524 0.75049 0.56684 1.00000
  O1 O 0.76812 0.53623 0.11288 1.00000
  O2 O 0.76812 0.53623 0.38712 1.00000
  O3 O 0.23188 0.46377 0.88712 1.00000
  O4 O 0.23188 0.46377 0.61288 1.00000
  O5 O 0.95648 0.91297 0.75000 1.00000
  O6 O 0.04352 0.08703 0.25000 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.50000 1.00000
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