Pt(NCl)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1078605 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Pt(NCl)2

MP-ID

mp-1078605

Elements

Sites

Density

4.1525

g/cm³

Volume

235.14

Å³

Cell a

6.1983

Cell b

6.0140

Cell c

8.3920

α Angle

58.36

β Angle

116.88

γ Angle

97.42

Space Group

P-1

Point Group

-1

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
15.59	5.6845	88.5	(0,1,1)
15.84	5.5946	79.5	(1,0,-1)
22.15	4.0139	30.9	(1,1,0)
22.44	3.9614	100.0	(1,-1,-2)
23.94	3.7169	1.4	(0,1,2)
25.60	3.4799	42.4	(1,-1,0)
25.86	3.4451	44.0	(1,0,1)
27.24	3.2734	1.6	(1,1,-1)
27.69	3.2217	14.2	(0,1,-1)
28.05	3.1806	27.7	(0,0,2)
31.48	2.8422	10.4	(0,2,2)
31.99	2.7973	16.9	(2,0,-2)
32.62	2.7450	23.3	(2,-1,-1)
32.73	2.7363	4.1	(2,0,0)
33.87	2.6463	5.2	(1,-2,-1)
34.48	2.6009	5.0	(1,1,2)
35.23	2.5476	29.0	(1,2,1)
35.42	2.5340	14.1	(0,2,0)
35.58	2.5231	22.0	(2,1,-1)
35.62	2.5206	14.3	(1,-2,-3)
35.97	2.4969	13.3	(2,-1,-3)
36.30	2.4750	15.0	(0,1,3)
37.52	2.3973	9.4	(1,1,-2)
37.89	2.3746	11.1	(1,0,-3)

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Energy Properties

Formation Energy/atom

0.61527

eV/atom

Energy/atom

-4.67368

eV/atom

Energy above Hull

1.0841

eV/atom

Uncorrected Energy

-4.4281

eV/atom

Volume/atom

23.51

Å³

c/a Ratio

1.3539

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.7966

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007640

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

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

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

1.0003

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

23.966%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3324

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.403

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.215

Family

N-rich Multi-Component

Matrix Element

N · 0.400

Related Tasks

Related computation task IDs (1)

aaadxaor

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078605

Reference Citation

The crystal structure and related material properties of Pt(NCl)2 were obtained from the Materials Project database (MP-ID: mp-1078605, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Pt(NCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.19825718
_cell_length_b   6.01403329
_cell_length_c   8.39197132
_cell_angle_alpha   58.35866806
_cell_angle_beta   116.87625207
_cell_angle_gamma   97.42023870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pt(NCl)2
_chemical_formula_sum   'Pt2 N4 Cl4'
_cell_volume   235.14009690
_cell_formula_units_Z   2
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
  Pt  Pt0  1  0.00000000  0.00000000  0.00000000  1.0
  Pt  Pt1  1  0.50000000  0.50000000  0.50000000  1.0
  N  N2  1  0.74293200  0.75438900  0.51517600  1.0
  N  N3  1  0.25706800  0.24561100  0.48482400  1.0
  N  N4  1  0.25641400  0.76010300  0.24393200  1.0
  N  N5  1  0.74358600  0.23989700  0.75606800  1.0
  Cl  Cl6  1  0.76758200  0.64926500  0.03106600  1.0
  Cl  Cl7  1  0.23241800  0.35073500  0.96893400  1.0
  Cl  Cl8  1  0.26002900  0.99974800  0.69758700  1.0
  Cl  Cl9  1  0.73997100  0.00025200  0.30241300  1.0

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