MnNCl3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069129 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

MnNCl3

MP-ID

mp-1069129

Elements

Sites

Density

3.1854

g/cm³

Volume

91.39

Å³

Cell a

4.5043

Cell b

4.5043

Cell c

4.5043

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
19.71	4.5043	100.0	(1,0,0)
28.01	3.1850	15.3	(1,1,0)
34.49	2.6006	20.6	(1,1,1)
40.03	2.2522	73.1	(2,0,0)
45.00	2.0144	41.2	(2,1,0)
49.57	1.8389	5.7	(2,1,1)
57.91	1.5925	42.5	(2,2,0)
61.79	1.5014	18.7	(3,0,0)
65.53	1.4244	2.1	(3,1,0)
69.17	1.3581	5.4	(3,1,1)
72.72	1.3003	13.5	(2,2,2)
76.21	1.2493	7.9	(3,2,0)
79.64	1.2038	2.1	(3,2,1)
86.41	1.1261	6.5	(4,0,0)
89.77	1.0925	10.7	(4,1,0)

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Energy Properties

Formation Energy/atom

0.13318

eV/atom

Energy/atom

-4.47600

eV/atom

Energy above Hull

1.0302

eV/atom

Uncorrected Energy

-4.1076

eV/atom

Volume/atom

18.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010940

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.200

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.3451

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.386%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6337

smaller = more stable mixing

VEC

5.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.600

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

Cl · 0.600

Related Tasks

Related computation task IDs (5)

aaacivpq aaadsvsk aaaeujua aaafaoey aaafsaks

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069129

Reference Citation

The crystal structure and related material properties of MnNCl3 were obtained from the Materials Project database (MP-ID: mp-1069129, 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_MnNCl3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50429800
_cell_length_b   4.50429800
_cell_length_c   4.50429800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnNCl3
_chemical_formula_sum   'Mn1 N1 Cl3'
_cell_volume   91.38635296
_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  0.50000000  0.50000000  0.50000000  1.0
  N  N1  1  0.00000000  0.00000000  0.00000000  1.0
  Cl  Cl2  1  0.50000000  0.00000000  0.50000000  1.0
  Cl  Cl3  1  0.00000000  0.50000000  0.50000000  1.0
  Cl  Cl4  1  0.50000000  0.50000000  0.00000000  1.0

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