Pd(NCl)2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1069726 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Pd(NCl)2

MP-ID

mp-1069726

Elements

Sites

Density

2.8227

g/cm³

Volume

120.80

Å³

Cell a

3.7802

Cell b

4.4772

Cell c

7.3048

α Angle

90.87

β Angle

101.48

γ Angle

94.07

Space Group

Point Group

Crystal System

Triclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

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)

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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

Å³

c/a Ratio

1.9324

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016570

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Shared across all datasets

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

HEA

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

Phase Tendency

Traditional Material Features

TRA

ROM Blended-Feature Radar

Rating & Classification

Related Tasks

Related computation task IDs (5)

aaadmupx aaadsvfq aaadyowh aaaeupmd aaafbvxq

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

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