Basic Information
Formula
Ca2Zn14Pd3
MP-ID
mp-3295986
Elements
3
Sites
19
Density
7.1419
g/cm³
Volume
305.78
ų
Cell a
6.7886
Å
Cell b
6.7886
Å
Cell c
6.7886
Å
α Angle
82.67
°
β Angle
82.67
°
γ Angle
82.67
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 13.23 | 6.6898 | 49.9 | (1,0,0) |
| 19.80 | 4.4834 | 42.9 | (1,0,-1) |
| 20.22 | 4.3913 | 19.3 | (1,1,1) |
| 23.89 | 3.7244 | 5.8 | (1,1,-1) |
| 26.65 | 3.3449 | 3.9 | (2,0,0) |
| 28.45 | 3.1372 | 3.4 | (2,0,1) |
| 28.45 | 3.1372 | 1.7 | (2,1,0) |
| 29.46 | 3.0321 | 2.9 | (2,1,1) |
| 31.22 | 2.8649 | 1.3 | (2,-1,0) |
| 33.42 | 2.6810 | 4.5 | (2,-1,1) |
| 33.42 | 2.6810 | 2.2 | (2,1,-1) |
| 34.65 | 2.5885 | 24.0 | (2,-1,-1) |
| 35.75 | 2.5116 | 5.0 | (2,0,2) |
| 35.75 | 2.5116 | 10.0 | (2,2,0) |
| 40.23 | 2.2417 | 29.4 | (2,-2,0) |
| 40.23 | 2.2417 | 58.9 | (2,0,-2) |
| 40.45 | 2.2299 | 19.2 | (2,-1,2) |
| 40.45 | 2.2299 | 75.1 | (3,0,0) |
| 40.45 | 2.2299 | 19.2 | (2,2,-1) |
| 41.11 | 2.1957 | 50.3 | (2,2,2) |
| 41.20 | 2.1912 | 6.0 | (3,0,1) |
| 41.20 | 2.1912 | 6.0 | (3,1,0) |
| 41.42 | 2.1802 | 44.0 | (3,1,1) |
| 42.53 | 2.1256 | 1.9 | (2,-2,1) |
Energy Properties
Formation Energy/atom
-0.37246
eV/atom
Energy/atom
-11.30438
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-11.3044
eV/atom
Volume/atom
16.09
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0004
μB
Mag. Ordering
NM
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
Zn · 0.737
Element Family
N/A
Solute Fraction
0.263
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.827
Family
Zn-based Alloy
Matrix Element
Zn · 0.737
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295986
Reference Citation
The crystal structure and related material properties of Ca2Zn14Pd3 were obtained from the Materials Project database (MP-ID: mp-3295986, 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_Ca2Zn14Pd3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.78861523
_cell_length_b 6.78861492
_cell_length_c 6.78861602
_cell_angle_alpha 82.66571869
_cell_angle_beta 82.66571421
_cell_angle_gamma 82.66573399
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca2Zn14Pd3
_chemical_formula_sum 'Ca2 Zn14 Pd3'
_cell_volume 305.77848744
_cell_formula_units_Z 1
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 0.66340086 0.66340086 0.66340086 1.0
Ca Ca1 1 0.33659914 0.33659914 0.33659914 1.0
Zn Zn2 1 0.35068718 0.35068718 0.84615787 1.0
Zn Zn3 1 0.84615787 0.35068718 0.35068718 1.0
Zn Zn4 1 0.10011021 0.10011021 0.10011021 1.0
Zn Zn5 1 0.89988979 0.89988979 0.89988979 1.0
Zn Zn6 1 0.29590905 0.70409095 0.00000000 1.0
Zn Zn7 1 0.70409095 0.00000000 0.29590905 1.0
Zn Zn8 1 1.00000000 0.29590905 0.70409095 1.0
Zn Zn9 1 0.70409095 0.29590905 1.00000000 1.0
Zn Zn10 1 0.29590905 1.00000000 0.70409095 1.0
Zn Zn11 1 0.00000000 0.70409095 0.29590905 1.0
Zn Zn12 1 0.15384213 0.64931282 0.64931282 1.0
Zn Zn13 1 0.64931282 0.64931282 0.15384213 1.0
Zn Zn14 1 0.64931282 0.15384213 0.64931282 1.0
Zn Zn15 1 0.35068718 0.84615787 0.35068718 1.0
Pd Pd16 1 0.00000000 0.00000000 0.50000000 1.0
Pd Pd17 1 0.00000000 0.50000000 0.00000000 1.0
Pd Pd18 1 0.50000000 0.00000000 0.00000000 1.0
