Basic Information
Formula
CaZnPb
MP-ID
mp-1096880
Elements
3
Sites
6
Density
6.9553
g/cm³
Volume
149.31
ų
Cell a
4.7289
Å
Cell b
4.7289
Å
Cell c
7.7094
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
Crystal System
Hexagonal
Bravais Lattice
hP
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 |
|---|---|---|---|
| 21.70 | 4.0954 | 35.2 | (1,0,-1,0) |
| 23.07 | 3.8547 | 44.3 | (0,0,0,2) |
| 24.61 | 3.6167 | 100.0 | (1,0,-1,1) |
| 31.88 | 2.8069 | 82.3 | (1,0,-1,2) |
| 38.06 | 2.3645 | 98.5 | (2,-1,-1,0) |
| 41.48 | 2.1767 | 62.1 | (1,0,-1,3) |
| 44.23 | 2.0477 | 6.1 | (2,0,-2,0) |
| 44.98 | 2.0155 | 48.9 | (2,-1,-1,2) |
| 45.85 | 1.9791 | 20.3 | (2,0,-2,1) |
| 47.16 | 1.9273 | 6.9 | (0,0,0,4) |
| 50.47 | 1.8084 | 22.3 | (2,0,-2,2) |
| 52.47 | 1.7439 | 2.0 | (1,0,-1,4) |
| 57.55 | 1.6015 | 23.9 | (2,0,-2,3) |
| 59.74 | 1.5479 | 5.2 | (3,-1,-2,0) |
| 61.06 | 1.5176 | 17.9 | (3,-1,-2,1) |
| 62.13 | 1.4939 | 18.3 | (2,-1,-1,4) |
| 64.59 | 1.4430 | 23.7 | (1,0,-1,5) |
| 64.92 | 1.4364 | 20.6 | (3,-1,-2,2) |
| 68.77 | 1.3651 | 17.1 | (3,0,-3,0) |
| 71.10 | 1.3259 | 8.6 | (3,-2,-1,3) |
| 71.10 | 1.3259 | 17.2 | (3,-1,-2,3) |
| 73.61 | 1.2868 | 12.0 | (3,0,-3,2) |
| 73.74 | 1.2849 | 1.1 | (0,0,0,6) |
| 77.49 | 1.2317 | 14.2 | (2,0,-2,5) |
Energy Properties
Formation Energy/atom
-0.37703
eV/atom
Energy/atom
-2.70303
eV/atom
Energy above Hull
0.0005
eV/atom
Uncorrected Energy
-24.5592
eV/atom
Volume/atom
24.88
ų
c/a Ratio
1.6303
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
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ca · 0.333
Element Family
N/A
Solute Fraction
0.667
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.429
Family
Ca-rich Multi-Component
Matrix Element
Ca · 0.333
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1096880
Reference Citation
The crystal structure and related material properties of CaZnPb were obtained from the Materials Project database (MP-ID: mp-1096880, 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_CaZnPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.72893416
_cell_length_b 4.72893416
_cell_length_c 7.70937428
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000081
_symmetry_Int_Tables_number 1
_chemical_formula_structural CaZnPb
_chemical_formula_sum 'Ca2 Zn2 Pb2'
_cell_volume 149.30566744
_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 0.00000000 0.00000000 0.98952614 1.0
Ca Ca1 1 0.00000000 -0.00000000 0.48952614 1.0
Zn Zn2 1 0.66666700 0.33333300 0.30309441 1.0
Zn Zn3 1 0.33333300 0.66666700 0.80309441 1.0
Pb Pb4 1 0.66666700 0.33333300 0.70737846 1.0
Pb Pb5 1 0.33333300 0.66666700 0.20737846 1.0
