Mn(NCl2)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025343 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Mn(NCl2)2

MP-ID

mp-1025343

Elements

Sites

Density

2.1508

g/cm³

Volume

173.53

Å³

Cell a

8.3249

Cell b

8.3249

Cell c

8.3249

α Angle

146.66

β Angle

146.66

γ Angle

47.86

Space Group

I4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

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
11.63	7.6093	100.0	(1,1,-1)
19.48	4.5565	78.1	(1,0,0)
23.38	3.8047	2.8	(2,2,-2)
25.62	3.4772	1.4	(2,1,-1)
26.39	3.3768	18.7	(0,0,1)
28.93	3.0865	7.2	(1,1,0)
34.96	2.5667	5.1	(3,2,-2)
35.39	2.5364	21.9	(3,3,-3)
35.55	2.5255	22.7	(2,2,-1)
37.67	2.3878	47.8	(1,-1,1)
39.56	2.2782	17.2	(2,0,0)
42.75	2.1150	18.3	(1,0,1)
44.68	2.0280	3.1	(3,3,-2)
44.81	2.0225	2.1	(3,1,-1)
45.86	1.9787	10.6	(4,3,-3)
47.81	1.9023	6.9	(4,4,-4)
52.33	1.7482	2.9	(3,2,-1)
52.64	1.7386	23.7	(4,2,-2)
54.34	1.6884	14.0	(0,0,2)
55.77	1.6483	5.7	(1,1,1)
57.85	1.5940	1.0	(5,4,-4)
58.28	1.5832	3.4	(2,-1,1)
60.80	1.5236	8.7	(4,3,-2)
61.39	1.5102	2.5	(1,-1,2)

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Energy Properties

Formation Energy/atom

0.70348

eV/atom

Energy/atom

-4.04405

eV/atom

Energy above Hull

1.3442

eV/atom

Uncorrected Energy

-3.6932

eV/atom

Volume/atom

24.79

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.051860

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9557

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9457

J/mol·K

Ω Parameter

0.2702

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.050%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5519

smaller = more stable mixing

VEC

5.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.796

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8699

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.362

Family

Interstitial Alloy

Matrix Element

Cl · 0.571

Related Tasks

Related computation task IDs (4)

aaadbmvm aaadohim aaadvurw aaaeqfiy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025343

Reference Citation

The crystal structure and related material properties of Mn(NCl2)2 were obtained from the Materials Project database (MP-ID: mp-1025343, 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(NCl2)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32492413
_cell_length_b   8.32492413
_cell_length_c   8.32492413
_cell_angle_alpha   146.66465726
_cell_angle_beta   146.66465726
_cell_angle_gamma   47.86056978
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(NCl2)2
_chemical_formula_sum   'Mn1 N2 Cl4'
_cell_volume   173.53410975
_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  0.35249900  0.35249900  0.00000000  1.0
  N  N2  1  0.64750100  0.64750100  0.00000000  1.0
  Cl  Cl3  1  0.14454100  0.14454100  0.00000000  1.0
  Cl  Cl4  1  0.85545900  0.85545900  0.00000000  1.0
  Cl  Cl5  1  0.50000000  0.00000000  0.50000000  1.0
  Cl  Cl6  1  0.00000000  0.50000000  0.50000000  1.0

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