Mn(ClO)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069083 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mn(ClO)2

MP-ID

mp-1069083

Elements

Sites

Density

2.8101

g/cm³

Volume

93.27

Å³

Cell a

5.1053

Cell b

5.1053

Cell c

3.6430

α Angle

82.58

β Angle

82.58

γ Angle

91.60

Space Group

C2/m

Point Group

2/m

Crystal System

Monoclinic

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
17.54	5.0574	100.0	(1,0,0)
24.32	3.6600	54.3	(1,-1,0)
24.87	3.5800	2.8	(0,0,1)
25.47	3.4977	1.7	(1,1,0)
28.56	3.1259	7.1	(1,0,1)
32.30	2.7714	67.7	(1,1,1)
32.52	2.7534	37.0	(1,0,-1)
35.06	2.5593	8.3	(1,-1,1)
35.50	2.5287	9.7	(2,0,0)
39.10	2.3039	8.7	(2,-1,0)
39.20	2.2982	38.9	(1,1,-1)
40.61	2.2218	7.6	(2,1,0)
40.84	2.2095	21.7	(2,0,1)
44.01	2.0574	18.0	(2,1,1)
45.50	1.9935	1.1	(2,-1,1)
46.67	1.9463	15.6	(2,0,-1)
48.26	1.8858	8.8	(2,-1,-1)
49.83	1.8300	17.9	(2,-2,0)
51.02	1.7900	13.2	(0,0,2)
51.85	1.7633	14.8	(1,0,2)
52.14	1.7543	2.1	(2,1,-1)
52.31	1.7489	15.2	(2,2,0)
54.43	1.6858	2.1	(3,0,0)
57.20	1.6105	6.3	(3,0,1)

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Energy Properties

Formation Energy/atom

-0.39728

eV/atom

Energy/atom

-4.94828

eV/atom

Energy above Hull

0.7064

eV/atom

Uncorrected Energy

-4.3399

eV/atom

Volume/atom

18.65

Å³

c/a Ratio

0.7136

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

0.010720

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cl · 0.400

Element Family

Metalloid-Nonmetal

Solute Fraction

0.600

Interstitial Fraction

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

29.028%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7111

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.215

Family

Cl-rich Multi-Component

Matrix Element

Cl · 0.400

Related Tasks

Related computation task IDs (5)

aaacivrj aaadyhdo aaaeutsd aaafakpd aaafyhfg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069083

Reference Citation

The crystal structure and related material properties of Mn(ClO)2 were obtained from the Materials Project database (MP-ID: mp-1069083, 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(ClO)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10527483
_cell_length_b   5.10527483
_cell_length_c   3.64298279
_cell_angle_alpha   82.58469186
_cell_angle_beta   82.58469186
_cell_angle_gamma   91.59901224
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn(ClO)2
_chemical_formula_sum   'Mn1 Cl2 O2'
_cell_volume   93.27262350
_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
  Cl  Cl1  1  0.24462500  0.24462500  0.44161300  1.0
  Cl  Cl2  1  0.75537500  0.75537500  0.55838700  1.0
  O  O3  1  0.76083800  0.23916200  0.00000000  1.0
  O  O4  1  0.23916200  0.76083800  0.00000000  1.0

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