Mn(NCl3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079655 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mn(NCl3)2

MP-ID

mp-1079655

Elements

Sites

Density

2.0476

g/cm³

Volume

239.77

Å³

Cell a

6.9733

Cell b

6.9733

Cell c

6.9733

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
15.56	5.6937	100.0	(1,1,1)
17.99	4.9309	73.6	(1,1,0)
25.55	3.4867	1.8	(2,1,1)
30.05	2.9734	16.0	(2,2,1)
31.42	2.8468	69.9	(2,2,2)
36.44	2.4654	86.3	(2,2,0)
40.93	2.2052	25.6	(3,2,1)
47.93	1.8979	27.6	(3,3,3)
52.49	1.7433	47.4	(4,2,2)
55.09	1.6669	15.9	(4,3,2)
55.94	1.6436	12.0	(4,3,3)
59.26	1.5593	1.3	(4,3,1)
61.68	1.5039	1.6	(4,4,3)
62.47	1.4867	15.3	(4,4,2)
65.58	1.4234	13.7	(4,4,4)
67.87	1.3809	14.5	(5,3,3)
68.63	1.3676	7.7	(5,3,2)
73.81	1.2839	6.7	(5,4,4)
77.42	1.2327	5.8	(4,4,0)
79.56	1.2048	1.4	(5,5,3)
80.28	1.1959	5.7	(5,5,4)
85.22	1.1387	5.5	(6,3,2)
85.92	1.1312	4.6	(6,4,4)
88.73	1.1026	15.4	(6,4,2)

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Energy Properties

Formation Energy/atom

0.44507

eV/atom

Energy/atom

-3.65824

eV/atom

Energy above Hull

0.9434

eV/atom

Uncorrected Energy

-3.2489

eV/atom

Volume/atom

26.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9321

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.222

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.3539

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.990%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4990

smaller = more stable mixing

VEC

5.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.926

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.432

Family

Interstitial Alloy

Matrix Element

Cl · 0.667

Related Tasks

Related computation task IDs (5)

aaaddlke aaadnbjb aaadssvj aaaetyzq aaafinbj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079655

Reference Citation

The crystal structure and related material properties of Mn(NCl3)2 were obtained from the Materials Project database (MP-ID: mp-1079655, 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_Mn(NCl3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.97331313
_cell_length_b   6.97331313
_cell_length_c   6.97331313
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(NCl3)2
_chemical_formula_sum   'Mn1 N2 Cl6'
_cell_volume   239.77422914
_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
  Mn  Mn0  1  0.00000000  0.00000000  0.00000000  1.0
  N  N1  1  0.75000000  0.75000000  0.75000000  1.0
  N  N2  1  0.25000000  0.25000000  0.25000000  1.0
  Cl  Cl3  1  0.77283200  0.77283200  0.22716800  1.0
  Cl  Cl4  1  0.22716800  0.77283200  0.22716800  1.0
  Cl  Cl5  1  0.77283200  0.22716800  0.22716800  1.0
  Cl  Cl6  1  0.22716800  0.22716800  0.77283200  1.0
  Cl  Cl7  1  0.77283200  0.22716800  0.77283200  1.0
  Cl  Cl8  1  0.22716800  0.77283200  0.77283200  1.0

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