Ca(ZnN)2
Elasticity Data ELAMP-ID: mp-1029258 · Space group: P-3m1 (#164)
Basic Information
Formula
Ca(ZnN)2
MP-ID
mp-1029258
Elements
3
Sites
5
Density
5.3609
g/cm³
Volume
61.61
ų
Cell a
3.4463
Å
Cell b
3.4463
Å
Cell c
5.9903
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 |
|---|---|---|---|
| 14.79 | 5.9903 | 51.2 | (0,0,0,1) |
| 29.94 | 2.9845 | 7.0 | (1,0,-1,0) |
| 29.94 | 2.9845 | 7.0 | (0,1,-1,0) |
| 29.94 | 2.9845 | 7.0 | (1,-1,0,0) |
| 33.55 | 2.6713 | 1.0 | (1,0,-1,1) |
| 33.55 | 2.6713 | 72.0 | (0,1,-1,1) |
| 33.55 | 2.6713 | 72.0 | (1,-1,0,1) |
| 33.55 | 2.6713 | 72.0 | (1,0,-1,-1) |
| 33.55 | 2.6713 | 1.0 | (0,1,-1,-1) |
| 33.55 | 2.6713 | 1.0 | (1,-1,0,-1) |
| 42.77 | 2.1141 | 48.0 | (1,0,-1,2) |
| 42.77 | 2.1141 | 4.1 | (0,1,-1,2) |
| 42.77 | 2.1141 | 4.1 | (1,-1,0,2) |
| 42.77 | 2.1141 | 100.0 | (1,0,-1,-2) |
| 45.42 | 1.9968 | 33.6 | (0,0,0,3) |
| 53.15 | 1.7231 | 30.8 | (1,1,-2,0) |
| 53.15 | 1.7231 | 30.8 | (2,-1,-1,0) |
| 53.15 | 1.7231 | 30.8 | (1,-2,1,0) |
| 55.36 | 1.6596 | 7.1 | (1,0,-1,3) |
| 55.36 | 1.6596 | 2.2 | (0,1,-1,3) |
| 55.36 | 1.6596 | 2.2 | (1,-1,0,3) |
| 55.36 | 1.6596 | 14.2 | (1,-1,0,-3) |
| 55.36 | 1.6596 | 2.2 | (1,0,-1,-3) |
| 55.49 | 1.6560 | 1.8 | (1,1,-2,1) |
Energy Properties
Formation Energy/atom
-0.52227
eV/atom
Energy/atom
-4.76260
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-9.1821
eV/atom
Volume/atom
12.32
ų
c/a Ratio
1.7382
Electronic Properties
Metallic
Non-metal
Band Gap
0.638
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
122.599
GPa
GVRH
79.606
GPa
Young's Modulus E
196.325
GPa
Poisson Ratio ν
0.233
Pugh Ratio K/G
1.540
Vickers Hardness Est.
12.619
GPa
Ductility
Ductile
Anisotropy
0.213
Lame λ
69.528
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
0.2130
Homogeneous Poisson ν
0.2330
Debye Temperature
550.3
K
Sound Velocity
4,269.8
m/s
Homogeneity
0.2330
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1029258
Reference Citation
The crystal structure and related material properties of Ca(ZnN)2 were obtained from the Materials Project database (MP-ID: mp-1029258, 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(ZnN)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.44624907
_cell_length_b 3.44624565
_cell_length_c 5.99027902
_cell_angle_alpha 89.99999903
_cell_angle_beta 89.99990070
_cell_angle_gamma 119.99995304
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca(ZnN)2
_chemical_formula_sum 'Ca1 Zn2 N2'
_cell_volume 61.61277668
_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 0.50000000 1.0
Zn Zn1 1 0.66666800 0.33333400 0.13795958 1.0
Zn Zn2 1 0.33333200 0.66666600 0.86204042 1.0
N N3 1 0.66666400 0.33333200 0.76156028 1.0
N N4 1 0.33333600 0.66666800 0.23843972 1.0
