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K2CaZn2O4

Alexandria ALEX

Alex-ID: agm004557643 · Space group: C2/m (#12)

Basic Information

Formula
K2CaZn2O4
Alex-ID
agm004557643
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
144.74
ų
Cell a
3.4819
Å
Cell b
6.5337
Å
Cell c
6.9764
Å
α angle
109.00
°
β angle
104.45
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CaZn2O4
K
2.00 · 22.2%
Ca
1.00 · 11.1%
Zn
2.00 · 22.2%
O
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0490
eV/atom
Formation energy
-1.9864
eV/atom
Corrected total energy
-44.4737
eV
Raw total energy
-41.6645
eV

Electronic Structure

Indirect band gap
1.7641
eV
Direct band gap
1.7895
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_134_spg12

Decomposition

K2CaZn2O4

Computed at

2022-06-19 18:48:35.747473

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: agm004557643).

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 agm004557643
data_agm004557643
_cell_length_a     3.48189
_cell_length_b     6.53374
_cell_length_c     6.97642
_cell_angle_alpha  109.00374
_cell_angle_beta   104.45069
_cell_angle_gamma  90.00000
_cell_volume       144.74062
_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
  K1 K 0.12197 0.52821 0.24395 1.00000
  K2 K 0.87803 0.47179 0.75605 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.67087 0.97573 0.34173 1.00000
  Zn2 Zn 0.32913 0.02427 0.65827 1.00000
  O1 O 0.20614 0.15263 0.41229 1.00000
  O2 O 0.79386 0.84737 0.58771 1.00000
  O3 O 0.52735 0.78124 0.05470 1.00000
  O4 O 0.47265 0.21876 0.94530 1.00000
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