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CaZn2

Alexandria ALEX

Alex-ID: agm003201213 · Space group: I4_1/amd (#141)

Basic Information

Formula
CaZn2
Alex-ID
agm003201213
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
137.28
ų
Cell a
8.3874
Å
Cell b
8.3874
Å
Cell c
8.3874
Å
α angle
151.09
°
β angle
151.17
°
γ angle
41.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZn2
Ca
2.00 · 33.3%
Zn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.2445
eV/atom
Corrected total energy
-10.5841
eV
Raw total energy
-10.5841
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0706
eV
DOS at Fermi level
4.3637
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

CaZn2

Computed at

2021-12-05 12:33:16.097715

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: agm003201213).

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 agm003201213
data_agm003201213
_cell_length_a     8.38743
_cell_length_b     8.38743
_cell_length_c     8.38743
_cell_angle_alpha  151.08702
_cell_angle_beta   151.16619
_cell_angle_gamma  41.29016
_cell_volume       137.27813
_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 0.12513 0.37513 0.75000 1.00000
  Ca2 Ca 0.87487 0.62487 0.25000 1.00000
  Zn1 Zn 0.70622 0.95622 0.75000 1.00000
  Zn2 Zn 0.29378 0.04378 0.25000 1.00000
  Zn3 Zn 0.54360 0.79360 0.75000 1.00000
  Zn4 Zn 0.45640 0.20640 0.25000 1.00000
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