CaZn13
Traditional Materials TRAMP-ID: mp-672227 · Space group: Fm-3c (#226)
Basic Information
Formula
CaZn13
MP-ID
mp-672227
Elements
2
Sites
28
Density
6.7733
g/cm³
Volume
436.58
ų
Cell a
8.5152
Å
Cell b
8.5152
Å
Cell c
8.5152
Å
α Angle
60.00
°
β Angle
60.00
°
γ Angle
60.00
°
Space Group
Fm-3c
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cF
Stability
No
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 14.71 | 6.0211 | 34.5 | (1,1,0) |
| 20.86 | 4.2576 | 4.2 | (2,1,1) |
| 29.67 | 3.0106 | 1.1 | (2,2,0) |
| 33.27 | 2.6927 | 7.7 | (3,2,1) |
| 33.27 | 2.6927 | 7.7 | (2,1,-1) |
| 36.56 | 2.4581 | 4.3 | (3,3,2) |
| 36.56 | 2.4581 | 47.5 | (3,1,0) |
| 42.46 | 2.1288 | 4.2 | (4,2,2) |
| 42.46 | 2.1288 | 2.1 | (2,0,-2) |
| 44.51 | 2.0355 | 100.0 | (4,3,2) |
| 44.51 | 2.0355 | 9.1 | (2,1,4) |
| 45.18 | 2.0070 | 46.6 | (4,3,3) |
| 45.18 | 2.0070 | 2.1 | (1,1,4) |
| 47.77 | 1.9041 | 1.8 | (4,3,1) |
| 47.77 | 1.9041 | 5.4 | (3,2,-1) |
| 50.26 | 1.8154 | 1.0 | (4,4,2) |
| 52.66 | 1.7382 | 4.3 | (4,4,4) |
| 52.66 | 1.7382 | 1.4 | (0,0,4) |
| 54.99 | 1.6700 | 4.1 | (5,3,2) |
| 57.25 | 1.6092 | 2.7 | (5,2,1) |
| 61.61 | 1.5053 | 1.9 | (4,4,0) |
| 61.61 | 1.5053 | 3.8 | (4,0,4) |
| 63.73 | 1.4603 | 2.9 | (5,4,1) |
| 63.73 | 1.4603 | 2.3 | (5,1,4) |
Energy Properties
Formation Energy/atom
-0.14538
eV/atom
Energy/atom
-1.45839
eV/atom
Energy above Hull
0.0054
eV/atom
Uncorrected Energy
-8.9562
eV/atom
Volume/atom
15.59
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
KVRH
71.135
GPa
GVRH
40.353
GPa
Young's Modulus E
101.808
GPa
Poisson Ratio ν
0.261
Pugh Ratio K/G
1.763
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.200
Lame λ
44.233
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.929
Element Family
N/A
Solute Fraction
0.071
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.840
Family
Zn-based Alloy
Matrix Element
Zn · 0.929
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-672227
Reference Citation
The crystal structure and related material properties of CaZn13 were obtained from the Materials Project database (MP-ID: mp-672227, database version v2026.04.13).
Literature Citation
Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0
3D Crystal Structure Rendering
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Raw CIF Data
# generated using pymatgen
data_CaZn13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.51515952
_cell_length_b 8.51515958
_cell_length_c 8.51515818
_cell_angle_alpha 59.99999759
_cell_angle_beta 59.99999737
_cell_angle_gamma 59.99999615
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZn13
_chemical_formula_sum 'Ca2 Zn26'
_cell_volume 436.57943330
_cell_formula_units_Z 2
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 'x, y, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
Ca Ca0 1 0.75000000 0.75000000 0.75000000 1.0
Ca Ca1 1 0.25000000 0.25000000 0.25000000 1.0
Zn Zn2 1 0.79978542 0.55968384 0.44031616 1.0
Zn Zn3 1 0.94031616 0.70021458 0.05968384 1.0
Zn Zn4 1 0.44031616 0.79978542 0.55968384 1.0
Zn Zn5 1 0.55968384 0.44031616 0.79978542 1.0
Zn Zn6 1 0.79978542 0.44031616 0.20021458 1.0
Zn Zn7 1 0.05968384 0.94031616 0.70021458 1.0
Zn Zn8 1 0.55968384 0.20021458 0.44031616 1.0
Zn Zn9 1 0.94031616 0.29978542 0.70021458 1.0
Zn Zn10 1 0.20021458 0.79978542 0.44031616 1.0
Zn Zn11 1 0.70021458 0.05968384 0.94031616 1.0
Zn Zn12 1 0.29978542 0.94031616 0.05968384 1.0
Zn Zn13 1 0.29978542 0.70021458 0.94031616 1.0
Zn Zn14 1 0.29978542 0.05968384 0.70021458 1.0
Zn Zn15 1 0.44031616 0.55968384 0.20021458 1.0
Zn Zn16 1 0.44031616 0.20021458 0.79978542 1.0
Zn Zn17 1 0.70021458 0.94031616 0.29978542 1.0
Zn Zn18 1 0.70021458 0.29978542 0.05968384 1.0
Zn Zn19 1 0.79978542 0.20021458 0.55968384 1.0
Zn Zn20 1 0.94031616 0.05968384 0.29978542 1.0
Zn Zn21 1 0.55968384 0.79978542 0.20021458 1.0
Zn Zn22 1 0.05968384 0.70021458 0.29978542 1.0
Zn Zn23 1 0.20021458 0.55968384 0.79978542 1.0
Zn Zn24 1 0.05968384 0.29978542 0.94031616 1.0
Zn Zn25 1 0.20021458 0.44031616 0.55968384 1.0
Zn Zn26 1 -0.00000000 0.00000000 0.00000000 1.0
Zn Zn27 1 0.50000000 0.50000000 0.50000000 1.0
