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CaZn2Co3

Alexandria ALEX

Alex-ID: agm002331237 · Space group: P6/mmm (#191)

Basic Information

Formula
CaZn2Co3
Alex-ID
agm002331237
Elements
3
Sites
6
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
90.40
ų
Cell a
4.0892
Å
Cell b
5.0524
Å
Cell c
5.0523
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn2Co3
Zn
2.00 · 33.3%
Co
3.00 · 50.0%
Ca
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1253
eV/atom
Formation energy
-0.0198
eV/atom
Corrected total energy
-26.0487
eV
Raw total energy
-26.0487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0041
eV
DOS at Fermi level
4.9108
Total magnetisation
3.6314
μB

Additional Information

Prototype ID

AB2C3_1_spg191

Decomposition

CaZn2 Co

Computed at

2019-02-03 11:00:38

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: agm002331237).

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 agm002331237
data_agm002331237
_cell_length_a     4.08925
_cell_length_b     5.05243
_cell_length_c     5.05233
_cell_angle_alpha  120.00237
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       90.39737
_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
  Zn1 Zn 0.00000 0.66665 0.33329 1.00000
  Zn2 Zn 0.00000 0.33335 0.66671 1.00000
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.50000 0.00000 1.00000
  Co3 Co 0.50000 0.00000 0.50000 1.00000
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
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