NiC4NCl3

高熵材料 HEA

MP-ID: mp-1180076 · Space group: P6_3 (#173)

Materials Project API

Basic Information

Formula

NiC4NCl3

MP-ID

mp-1180076

Elements

Sites

Density

2.0871

g/cm³

Volume

361.38

Å³

Cell a

8.5081

Cell b

8.5081

Cell c

5.7646

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3

Point Group

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.01	7.3682	100.0	(1,0,-1,0)
19.55	4.5402	4.6	(1,0,-1,1)
20.88	4.2541	32.2	(2,-1,-1,0)
26.03	3.4229	2.6	(2,-1,-1,1)
28.76	3.1043	19.8	(2,0,-2,1)
31.03	2.8823	1.5	(0,0,0,2)
35.81	2.5076	7.3	(3,-1,-2,1)
35.81	2.5076	3.6	(2,1,-3,1)
36.59	2.4561	1.0	(3,0,-3,0)
37.70	2.3862	8.6	(2,-1,-1,2)
39.70	2.2701	9.9	(2,0,-2,2)
39.90	2.2595	4.8	(3,0,-3,1)
42.50	2.1270	3.6	(4,-2,-2,0)
44.33	2.0436	4.5	(4,-1,-3,0)
45.28	2.0028	17.2	(3,-1,-2,2)
47.19	1.9261	1.8	(4,-1,-3,1)
48.71	1.8694	9.7	(3,0,-3,2)
53.54	1.7115	3.1	(4,-2,-2,2)
54.27	1.6904	2.1	(5,-3,-2,0)
54.27	1.6904	4.2	(5,-2,-3,0)
55.09	1.6671	2.7	(4,-1,-3,2)
57.30	1.6079	4.8	(5,-1,-4,0)
58.34	1.5816	2.5	(3,-1,-2,3)
58.34	1.5816	1.3	(2,1,-3,3)

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Energy Properties

Formation Energy/atom

1.03217

eV/atom

Energy/atom

-5.25538

eV/atom

Energy above Hull

1.4669

eV/atom

Uncorrected Energy

-5.0507

eV/atom

Volume/atom

20.08

Å³

c/a Ratio

0.6775

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0068

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000020

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.444

Element Family

Metalloid-Nonmetal

Solute Fraction

0.556

Interstitial Fraction

0.556

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2149

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.1006

J/mol·K

Ω Parameter

1.9460

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.044%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4017

smaller = more stable mixing

VEC

5.111

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8764

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaadruxs aaaeamoq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180076

Reference Citation

The crystal structure and related material properties of NiC4NCl3 were obtained from the Materials Project database (MP-ID: mp-1180076, 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_NiC4NCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.50811052
_cell_length_b   8.50811052
_cell_length_c   5.76457600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NiC4NCl3
_chemical_formula_sum   'Ni2 C8 N2 Cl6'
_cell_volume   361.38009592
_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
  Ni  Ni0  1  0.00000000  0.00000000  0.50612900  1.0
  Ni  Ni1  1  0.00000000  0.00000000  0.00612900  1.0
  C  C2  1  0.66666700  0.33333300  0.56880600  1.0
  C  C3  1  0.33333300  0.66666700  0.06880600  1.0
  C  C4  1  0.62972400  0.19419100  0.75015900  1.0
  C  C5  1  0.56446700  0.37027600  0.75015900  1.0
  C  C6  1  0.80580900  0.43553300  0.75015900  1.0
  C  C7  1  0.37027600  0.80580900  0.25015900  1.0
  C  C8  1  0.43553300  0.62972400  0.25015900  1.0
  C  C9  1  0.19419100  0.56446700  0.25015900  1.0
  N  N10  1  0.66666700  0.33333300  0.92992400  1.0
  N  N11  1  0.33333300  0.66666700  0.42992400  1.0
  Cl  Cl12  1  0.84090500  0.07981600  0.25638400  1.0
  Cl  Cl13  1  0.23891100  0.15909500  0.25638400  1.0
  Cl  Cl14  1  0.92018400  0.76108900  0.25638400  1.0
  Cl  Cl15  1  0.15909500  0.92018400  0.75638400  1.0
  Cl  Cl16  1  0.76108900  0.84090500  0.75638400  1.0
  Cl  Cl17  1  0.07981600  0.23891100  0.75638400  1.0

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