Ca(CdP)2
Elasticity Data ELAMP-ID: mp-9570 · Space group: P-3m1 (#164)
Basic Information
Formula
Ca(CdP)2
MP-ID
mp-9570
Elements
3
Sites
5
Density
4.8212
g/cm³
Volume
112.57
ų
Cell a
4.2923
Å
Cell b
4.2923
Å
Cell c
7.0555
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 |
|---|---|---|---|
| 12.55 | 7.0555 | 39.0 | (0,0,0,1) |
| 23.94 | 3.7173 | 29.4 | (1,0,-1,0) |
| 25.25 | 3.5277 | 2.7 | (0,0,0,2) |
| 27.11 | 3.2887 | 90.8 | (1,0,-1,1) |
| 35.07 | 2.5589 | 100.0 | (1,0,-1,2) |
| 38.27 | 2.3518 | 13.8 | (0,0,0,3) |
| 42.10 | 2.1462 | 22.0 | (1,1,-2,0) |
| 42.10 | 2.1462 | 43.9 | (2,-1,-1,0) |
| 44.11 | 2.0533 | 7.5 | (2,-1,-1,1) |
| 44.11 | 2.0533 | 3.8 | (1,-2,1,1) |
| 45.65 | 1.9875 | 24.6 | (1,0,-1,3) |
| 49.01 | 1.8586 | 1.4 | (2,0,-2,0) |
| 49.01 | 1.8586 | 2.7 | (2,-2,0,0) |
| 49.73 | 1.8335 | 2.3 | (2,-1,-1,2) |
| 50.80 | 1.7973 | 15.6 | (2,0,-2,1) |
| 51.83 | 1.7639 | 1.5 | (0,0,0,4) |
| 55.92 | 1.6444 | 24.5 | (2,0,-2,2) |
| 57.86 | 1.5936 | 9.1 | (1,0,-1,4) |
| 58.19 | 1.5853 | 22.8 | (2,-1,-1,3) |
| 63.83 | 1.4582 | 2.9 | (2,0,-2,3) |
| 63.83 | 1.4582 | 5.8 | (2,-2,0,3) |
| 66.56 | 1.4050 | 1.1 | (3,-1,-2,0) |
| 66.56 | 1.4050 | 2.1 | (3,-2,-1,0) |
| 68.04 | 1.3779 | 8.2 | (3,-1,-2,1) |
Energy Properties
Formation Energy/atom
-0.54741
eV/atom
Energy/atom
-3.49872
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.7442
eV/atom
Volume/atom
22.51
ų
c/a Ratio
1.6437
Electronic Properties
Metallic
Non-metal
Band Gap
0.821
eV
Direct Gap
Yes
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
57.023
GPa
GVRH
34.608
GPa
Young's Modulus E
86.354
GPa
Poisson Ratio ν
0.248
Pugh Ratio K/G
1.648
Vickers Hardness Est.
5.866
GPa
Ductility
Ductile
Anisotropy
0.091
Lame λ
33.951
GPa
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Cd · 0.400
Element Family
4d-TM
Solute Fraction
0.600
Interstitial Fraction
0.400
Elasticity Features
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.0910
Homogeneous Poisson ν
0.2480
Debye Temperature
313.4
K
Sound Velocity
2,973.6
m/s
Homogeneity
0.2480
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-9570
Reference Citation
The crystal structure and related material properties of Ca(CdP)2 were obtained from the Materials Project database (MP-ID: mp-9570, 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(CdP)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.29230708
_cell_length_b 4.29230662
_cell_length_c 7.05544856
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999565
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(CdP)2
_chemical_formula_sum 'Ca1 Cd2 P2'
_cell_volume 112.57366458
_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
Cd Cd1 1 0.33333300 0.66666700 0.63810599 1.0
Cd Cd2 1 0.66666700 0.33333300 0.36189401 1.0
P P3 1 0.66666700 0.33333300 0.75947215 1.0
P P4 1 0.33333300 0.66666700 0.24052785 1.0
