Ca3Zn22
Alexandria ALEXAlex-ID: agm007759855 · Space group: I4_1/amd (#141)
Basic Information
Formula
Ca3Zn22
Alex-ID
agm007759855
Elements
2
Sites
50
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
842.23
ų
Cell a
12.4149
Å
Cell b
12.4149
Å
Cell c
12.4149
Å
α angle
138.16
°
β angle
138.16
°
γ angle
60.65
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ca3Zn22
Ca
6.00 · 12.0%
Zn
44.00 · 88.0%
Energy & Stability
Energy above hull
0.0069
eV/atom
Formation energy
-0.1751
eV/atom
Corrected total energy
-77.0087
eV
Raw total energy
-77.0087
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
19.4129
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
A3B22_1_spg141
Decomposition
Ca2Zn17 Ca3Zn11
Computed at
2024-11-01 15:34:36.983646
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: agm007759855).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007759855
data_agm007759855
_cell_length_a 12.41494
_cell_length_b 12.41494
_cell_length_c 12.41494
_cell_angle_alpha 138.16215
_cell_angle_beta 138.16215
_cell_angle_gamma 60.65475
_cell_volume 842.23361
_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 0.62837 0.12837 0.50000 1.00000
Ca2 Ca 0.87837 0.87837 0.00000 1.00000
Ca3 Ca 0.12163 0.12163 0.00000 1.00000
Ca4 Ca 0.87163 0.37163 0.50000 1.00000
Ca5 Ca 0.50000 0.50000 0.00000 1.00000
Ca6 Ca 0.25000 0.75000 0.50000 1.00000
Zn1 Zn 0.17898 0.66916 0.97555 1.00000
Zn2 Zn 0.69362 0.66916 0.49019 1.00000
Zn3 Zn 0.95343 0.94362 0.52445 1.00000
Zn4 Zn 0.41916 0.94362 0.99019 1.00000
Zn5 Zn 0.17898 0.20343 0.50981 1.00000
Zn6 Zn 0.69362 0.20343 0.02445 1.00000
Zn7 Zn 0.95343 0.42898 0.00981 1.00000
Zn8 Zn 0.41916 0.42898 0.47555 1.00000
Zn9 Zn 0.57102 0.58084 0.52445 1.00000
Zn10 Zn 0.05638 0.58084 0.00981 1.00000
Zn11 Zn 0.79657 0.30638 0.97555 1.00000
Zn12 Zn 0.33084 0.30638 0.50981 1.00000
Zn13 Zn 0.57102 0.04657 0.99019 1.00000
Zn14 Zn 0.05638 0.04657 0.47555 1.00000
Zn15 Zn 0.79657 0.82102 0.49019 1.00000
Zn16 Zn 0.33084 0.82102 0.02445 1.00000
Zn17 Zn 0.75001 0.02748 0.27748 1.00000
Zn18 Zn 0.22253 0.00001 0.22252 1.00000
Zn19 Zn 0.77748 0.00001 0.77748 1.00000
Zn20 Zn 0.75001 0.47253 0.72252 1.00000
Zn21 Zn 0.99999 0.22252 0.22252 1.00000
Zn22 Zn 0.52747 0.24999 0.27748 1.00000
Zn23 Zn 0.97252 0.24999 0.72252 1.00000
Zn24 Zn 0.99999 0.77747 0.77748 1.00000
Zn25 Zn 0.49376 0.84646 0.35270 1.00000
Zn26 Zn 0.89106 0.74376 0.14730 1.00000
Zn27 Zn 0.59646 0.74376 0.85270 1.00000
Zn28 Zn 0.49376 0.14106 0.64730 1.00000
Zn29 Zn 0.25624 0.40354 0.14730 1.00000
Zn30 Zn 0.85894 0.50624 0.35270 1.00000
Zn31 Zn 0.15354 0.50624 0.64730 1.00000
Zn32 Zn 0.25624 0.10894 0.85270 1.00000
Zn33 Zn 0.63651 0.48329 0.84678 1.00000
Zn34 Zn 0.53972 0.88651 0.65322 1.00000
Zn35 Zn 0.23329 0.88651 0.34678 1.00000
Zn36 Zn 0.63651 0.78972 0.15322 1.00000
Zn37 Zn 0.11349 0.76671 0.65322 1.00000
Zn38 Zn 0.21028 0.36349 0.84678 1.00000
Zn39 Zn 0.51671 0.36349 0.15322 1.00000
Zn40 Zn 0.11349 0.46028 0.34678 1.00000
Zn41 Zn 0.37500 0.62500 0.25000 1.00000
Zn42 Zn 0.87500 0.62500 0.25000 1.00000
Zn43 Zn 0.37500 0.62500 0.75000 1.00000
Zn44 Zn 0.37500 0.12500 0.75000 1.00000
