Basic Information
Formula
Pd(NCl)2
MP-ID
mp-1069726
Elements
3
Sites
5
Density
2.8227
g/cm³
Volume
120.80
ų
Cell a
3.7802
Å
Cell b
4.4772
Å
Cell c
7.3048
Å
α Angle
90.87
°
β Angle
101.48
°
γ Angle
94.07
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
Stability
No
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 |
|---|---|---|---|
| 12.37 | 7.1555 | 100.0 | (0,0,1) |
| 19.89 | 4.4640 | 47.8 | (0,1,0) |
| 23.17 | 3.8394 | 27.3 | (0,1,-1) |
| 23.81 | 3.7375 | 26.8 | (0,1,1) |
| 24.09 | 3.6940 | 75.0 | (1,0,0) |
| 24.81 | 3.5890 | 53.9 | (1,0,-1) |
| 24.89 | 3.5777 | 6.9 | (0,0,2) |
| 29.35 | 3.0429 | 2.3 | (1,0,1) |
| 30.22 | 2.9576 | 16.4 | (1,-1,0) |
| 31.05 | 2.8802 | 8.6 | (1,-1,-1) |
| 31.12 | 2.8743 | 6.5 | (1,0,-2) |
| 31.58 | 2.8335 | 14.2 | (0,1,-2) |
| 32.54 | 2.7518 | 22.9 | (0,1,2) |
| 32.61 | 2.7460 | 24.7 | (1,1,0) |
| 32.92 | 2.7207 | 10.4 | (1,1,-1) |
| 34.40 | 2.6068 | 11.7 | (1,-1,1) |
| 36.59 | 2.4557 | 12.6 | (1,-1,-2) |
| 36.98 | 2.4310 | 8.6 | (1,1,1) |
| 37.72 | 2.3852 | 10.9 | (0,0,3) |
| 37.81 | 2.3794 | 1.8 | (1,1,-2) |
| 38.38 | 2.3455 | 4.3 | (1,0,2) |
| 40.41 | 2.2320 | 7.0 | (0,2,0) |
| 40.70 | 2.2167 | 4.5 | (1,0,-3) |
| 42.04 | 2.1491 | 11.3 | (0,2,-1) |
Energy Properties
Formation Energy/atom
0.85347
eV/atom
Energy/atom
-4.25723
eV/atom
Energy above Hull
1.3876
eV/atom
Uncorrected Energy
-4.0116
eV/atom
Volume/atom
24.16
ų
c/a Ratio
1.9324
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.0021
μB
Mag. Ordering
FM
Mag. Sites
3
Magnetization/Volume
0.016570
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
N · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.7121
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.345%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3640
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-5.659
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1069726
Reference Citation
The crystal structure and related material properties of Pd(NCl)2 were obtained from the Materials Project database (MP-ID: mp-1069726, 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_Pd(NCl)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.78014700
_cell_length_b 4.47723449
_cell_length_c 7.30483745
_cell_angle_alpha 90.86877880
_cell_angle_beta 101.48049955
_cell_angle_gamma 94.06590092
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pd(NCl)2
_chemical_formula_sum 'Pd1 N2 Cl2'
_cell_volume 120.79878603
_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
Pd Pd0 1 0.97135000 0.00898500 0.97583100 1.0
N N1 1 0.07376700 0.76576900 0.19949400 1.0
N N2 1 0.99477500 0.74614200 0.76591800 1.0
Cl Cl3 1 0.77910500 0.39703300 0.74138900 1.0
Cl Cl4 1 0.06900400 0.08307200 0.32736900 1.0
