Basic Information
Formula
CdNi3N
MP-ID
mp-1017554
Elements
3
Sites
5
Density
9.0003
g/cm³
Volume
55.81
ų
Cell a
3.8215
Å
Cell b
3.8215
Å
Cell c
3.8215
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
Yes
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 20)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 23.28 | 3.8215 | 1.4 | (0,1,0) |
| 23.28 | 3.8215 | 1.4 | (0,0,1) |
| 23.28 | 3.8215 | 1.4 | (1,0,0) |
| 33.15 | 2.7022 | 4.1 | (0,1,1) |
| 33.15 | 2.7022 | 4.1 | (1,1,0) |
| 33.15 | 2.7022 | 4.1 | (1,0,1) |
| 40.90 | 2.2064 | 100.0 | (1,1,1) |
| 47.59 | 1.9108 | 18.5 | (0,2,0) |
| 47.59 | 1.9108 | 18.5 | (0,0,2) |
| 47.59 | 1.9108 | 18.5 | (2,0,0) |
| 59.23 | 1.5601 | 1.4 | (1,2,1) |
| 59.23 | 1.5601 | 1.4 | (1,1,2) |
| 59.23 | 1.5601 | 1.4 | (2,1,1) |
| 69.58 | 1.3511 | 10.9 | (0,2,2) |
| 69.58 | 1.3511 | 10.9 | (2,2,0) |
| 69.58 | 1.3511 | 10.9 | (2,0,2) |
| 83.99 | 1.1522 | 11.2 | (1,3,1) |
| 83.99 | 1.1522 | 11.2 | (1,1,3) |
| 83.99 | 1.1522 | 11.2 | (3,1,1) |
| 88.66 | 1.1032 | 11.3 | (2,2,2) |
Energy Properties
Formation Energy/atom
-0.10068
eV/atom
Energy/atom
-13.13645
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.1365
eV/atom
Volume/atom
11.16
ų
c/a Ratio
1.0000
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
KVRH
182.751
GPa
GVRH
69.531
GPa
Young's Modulus E
185.116
GPa
Poisson Ratio ν
0.331
Pugh Ratio K/G
2.628
Vickers Hardness Est.
-
GPa
Ductility
Brittle
Anisotropy
0.043
Lame λ
136.397
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.600
Element Family
3d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.5843
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.594%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4816
smaller = more stable mixing
VEC
9.400
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-15.797
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1017554
Reference Citation
The crystal structure and related material properties of CdNi3N were obtained from the Materials Project database (MP-ID: mp-1017554, 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_CdNi3N
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.82153146
_cell_length_b 3.82154162
_cell_length_c 3.82153349
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural CdNi3N
_chemical_formula_sum 'Cd1 Ni3 N1'
_cell_volume 55.81021594
_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
Cd Cd0 1 -0.00000000 0.00000000 -0.00000000 1.0
Ni Ni1 1 0.50000000 0.50000000 0.00000000 1.0
Ni Ni2 1 0.50000000 -0.00000000 0.50000000 1.0
Ni Ni3 1 0.00000000 0.50000000 0.50000000 1.0
N N4 1 0.50000000 0.50000000 0.50000000 1.0
