Ca(ZnP)2
Elasticity Data ELAMP-ID: mp-9569 · Space group: P-3m1 (#164)
Basic Information
Formula
Ca(ZnP)2
MP-ID
mp-9569
Elements
3
Sites
5
Density
4.0643
g/cm³
Volume
95.13
ų
Cell a
4.0154
Å
Cell b
4.0154
Å
Cell c
6.8129
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-3m1
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hP
Stability
Yes
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 |
|---|---|---|---|
| 12.99 | 6.8129 | 33.9 | (0,0,0,1) |
| 25.62 | 3.4775 | 8.1 | (1,0,-1,0) |
| 25.62 | 3.4775 | 16.1 | (1,-1,0,0) |
| 26.16 | 3.4064 | 2.5 | (0,0,0,2) |
| 28.82 | 3.0973 | 100.0 | (1,0,-1,1) |
| 36.94 | 2.4334 | 32.5 | (1,0,-1,2) |
| 36.94 | 2.4334 | 65.1 | (1,-1,0,2) |
| 39.69 | 2.2710 | 20.5 | (0,0,0,3) |
| 45.16 | 2.0077 | 55.7 | (2,-1,-1,0) |
| 45.16 | 2.0077 | 27.9 | (1,-2,1,0) |
| 47.19 | 1.9258 | 5.9 | (2,-1,-1,1) |
| 47.19 | 1.9258 | 2.9 | (1,-2,1,1) |
| 47.84 | 1.9014 | 36.9 | (1,0,-1,3) |
| 52.64 | 1.7387 | 1.1 | (2,0,-2,0) |
| 52.64 | 1.7387 | 2.1 | (2,-2,0,0) |
| 52.94 | 1.7297 | 1.2 | (2,-1,-1,2) |
| 54.46 | 1.6847 | 15.6 | (2,0,-2,1) |
| 59.71 | 1.5487 | 7.4 | (2,0,-2,2) |
| 59.71 | 1.5487 | 14.8 | (2,-2,0,2) |
| 60.53 | 1.5296 | 2.5 | (1,0,-1,4) |
| 60.53 | 1.5296 | 5.1 | (1,-1,0,4) |
| 61.66 | 1.5042 | 20.6 | (2,-1,-1,3) |
| 61.66 | 1.5042 | 10.3 | (1,-2,1,3) |
| 67.89 | 1.3806 | 8.2 | (2,0,-2,3) |
Energy Properties
Formation Energy/atom
-0.69990
eV/atom
Energy/atom
-3.77110
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.3987
eV/atom
Volume/atom
19.03
ų
c/a Ratio
1.6967
Electronic Properties
Metallic
Non-metal
Band Gap
0.874
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
66.211
GPa
GVRH
45.563
GPa
Young's Modulus E
111.185
GPa
Poisson Ratio ν
0.220
Pugh Ratio K/G
1.453
Vickers Hardness Est.
9.062
GPa
Ductility
Ductile
Anisotropy
0.254
Lame λ
35.836
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zn · 0.400
Element Family
3d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.2540
Homogeneous Poisson ν
0.2200
Debye Temperature
413.1
K
Sound Velocity
3,704.5
m/s
Homogeneity
0.2200
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9569
Reference Citation
The crystal structure and related material properties of Ca(ZnP)2 were obtained from the Materials Project database (MP-ID: mp-9569, 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_Ca(ZnP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.01543383
_cell_length_b 4.01543320
_cell_length_c 6.81288469
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999686
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ZnP)2
_chemical_formula_sum 'Ca1 Zn2 P2'
_cell_volume 95.13198597
_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 0.00000000 0.00000000 -0.00000000 1.0
Zn Zn1 1 0.33333300 0.66666700 0.63327501 1.0
Zn Zn2 1 0.66666700 0.33333300 0.36672499 1.0
P P3 1 0.66666700 0.33333300 0.73624920 1.0
P P4 1 0.33333300 0.66666700 0.26375080 1.0
