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Ca2ZnO3

Alexandria ALEX

Alex-ID: agm005641935 · Space group: C2/m (#12)

Basic Information

Formula
Ca2ZnO3
Alex-ID
agm005641935
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
77.04
ų
Cell a
3.2992
Å
Cell b
4.7568
Å
Cell c
5.7550
Å
α angle
114.41
°
β angle
108.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2ZnO3
Ca
2.00 · 33.3%
Zn
1.00 · 16.7%
O
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0873
eV/atom
Formation energy
-2.7136
eV/atom
Corrected total energy
-36.4384
eV
Raw total energy
-34.3316
eV

Electronic Structure

Indirect band gap
2.6791
eV
Direct band gap
2.8766
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_4_spg71

Decomposition

ZnO CaO

Computed at

2023-08-24 01:33:20.587007

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: agm005641935).

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 agm005641935
data_agm005641935
_cell_length_a     3.29915
_cell_length_b     4.75678
_cell_length_c     5.75496
_cell_angle_alpha  114.41084
_cell_angle_beta   108.59069
_cell_angle_gamma  90.00000
_cell_volume       77.03597
_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 0.17093 0.66420 0.32841 1.00000
  Ca2 Ca 0.82907 0.33580 0.67159 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.12658 0.15485 0.30971 1.00000
  O3 O 0.87342 0.84515 0.69029 1.00000
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