Fe(NCl)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069054 · Space group: Cmmm (#65)

Materials Project API

Basic Information

Formula

Fe(NCl)2

MP-ID

mp-1069054

Elements

Sites

Density

2.9286

g/cm³

Volume

87.75

Å³

Cell a

5.0885

Cell b

5.0885

Cell c

3.3942

α Angle

90.00

β Angle

90.00

γ Angle

93.12

Space Group

Cmmm

Point Group

mmm

Crystal System

Orthorhombic

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
17.45	5.0809	100.0	(1,0,0)
24.09	3.6949	1.9	(1,-1,0)
25.46	3.4987	34.8	(1,1,0)
31.70	2.8224	13.7	(1,0,1)
35.33	2.5405	2.5	(2,0,0)
35.93	2.4996	56.4	(1,-1,1)
36.90	2.4362	3.4	(1,1,1)
40.56	2.2243	9.2	(2,1,0)
44.55	2.0339	24.4	(2,0,1)
47.42	1.9173	24.0	(2,-1,1)
48.96	1.8604	3.2	(2,1,1)
49.33	1.8474	7.3	(2,-2,0)
52.30	1.7493	9.0	(2,2,0)
54.03	1.6971	8.1	(0,0,2)
56.32	1.6337	3.6	(3,-1,0)
56.73	1.6226	1.1	(2,-2,1)
57.23	1.6097	6.9	(1,0,2)
60.65	1.5269	5.4	(1,1,2)
61.16	1.5155	9.6	(3,0,1)
64.43	1.4460	6.0	(3,-2,0)
65.08	1.4332	15.3	(3,1,1)
68.20	1.3750	2.1	(3,2,0)
69.69	1.3492	3.2	(2,1,2)
74.45	1.2744	1.1	(3,2,1)

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Energy Properties

Formation Energy/atom

0.87014

eV/atom

Energy/atom

-4.89859

eV/atom

Energy above Hull

1.5587

eV/atom

Uncorrected Energy

-4.6530

eV/atom

Volume/atom

17.55

Å³

c/a Ratio

0.6670

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0005

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.022800

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

0.4167

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5108

smaller = more stable mixing

VEC

5.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.188

Family

N-rich Multi-Component

Matrix Element

N · 0.400

Related Tasks

Related computation task IDs (5)

aaacivnu aaaddjst aaadsrpj aaaeutdx aaafiefy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069054

Reference Citation

The crystal structure and related material properties of Fe(NCl)2 were obtained from the Materials Project database (MP-ID: mp-1069054, 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_Fe(NCl)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.08847238
_cell_length_b   5.08847238
_cell_length_c   3.39419000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   93.12437516
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(NCl)2
_chemical_formula_sum   'Fe1 N2 Cl2'
_cell_volume   87.75360467
_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
  Fe  Fe0  1  0.50000000  0.50000000  0.00000000  1.0
  N  N1  1  0.25704400  0.25704400  0.00000000  1.0
  N  N2  1  0.74295600  0.74295600  0.00000000  1.0
  Cl  Cl3  1  0.71244500  0.28755500  0.50000000  1.0
  Cl  Cl4  1  0.28755500  0.71244500  0.50000000  1.0

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