MnCu4H14(SO9)2

High-Entropy Materials HEA

MP-ID: mp-766680 · Space group: C2 (#5)

Materials Project API

Basic Information

Formula

MnCu4H14(SO9)2

MP-ID

mp-766680

Elements

Sites

Density

2.9487

g/cm³

Volume

760.63

Å³

Cell a

11.5714

Cell b

11.5714

Cell c

11.3642

α Angle

80.22

β Angle

80.22

γ Angle

30.52

Space Group

Point Group

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
8.05	10.9892	100.0	(1,1,0)
12.24	7.2292	1.4	(1,1,-1)
15.09	5.8695	7.5	(1,0,0)
16.13	5.4946	30.6	(2,2,0)
16.68	5.3159	3.2	(2,2,1)
18.95	4.6836	4.4	(2,1,0)
19.03	4.6640	2.1	(1,1,-2)
19.21	4.6205	2.9	(2,2,-1)
20.57	4.3180	3.3	(2,2,2)
21.42	4.1478	7.8	(1,0,2)
22.47	3.9574	2.0	(1,0,-2)
23.36	3.8080	1.6	(2,1,2)
24.30	3.6631	20.7	(3,3,0)
24.63	3.6146	3.5	(2,2,-2)
24.98	3.5644	5.5	(3,2,0)
26.15	3.4072	2.7	(2,1,-2)
26.64	3.3462	2.5	(3,3,2)
26.91	3.3130	1.1	(3,3,-1)
27.69	3.2215	4.9	(3,2,2)
28.97	3.0826	1.3	(1,0,-3)
31.27	2.8604	2.3	(2,2,-3)
31.59	2.8321	1.7	(1,1,4)
31.63	2.8285	1.2	(3,2,-2)
32.00	2.7967	10.0	(0,0,4)

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Energy Properties

Formation Energy/atom

-1.34738

eV/atom

Energy/atom

-5.71736

eV/atom

Energy above Hull

0.0416

eV/atom

Uncorrected Energy

-5.3575

eV/atom

Volume/atom

9.75

Å³

c/a Ratio

0.9821

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

17.8707

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023490

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.462

Element Family

Metalloid-Nonmetal

Solute Fraction

0.538

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2045

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0139

J/mol·K

Ω Parameter

3.6248

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

57.400%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6639

smaller = more stable mixing

VEC

3.821

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7484

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzflv aaaedfbc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-766680

Reference Citation

The crystal structure and related material properties of MnCu4H14(SO9)2 were obtained from the Materials Project database (MP-ID: mp-766680, 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_MnCu4H14(SO9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.57137072
_cell_length_b   11.57137072
_cell_length_c   11.36423342
_cell_angle_alpha   80.22408905
_cell_angle_beta   80.22408905
_cell_angle_gamma   30.51783290
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MnCu4H14(SO9)2
_chemical_formula_sum   'Mn2 Cu8 H28 S4 O36'
_cell_volume   760.63325616
_cell_formula_units_Z   2
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  0.07278000  0.85250700  0.26614700  1.0
  Mn  Mn1  1  0.14749300  0.92722000  0.73385300  1.0
  Cu  Cu2  1  0.24194800  0.25626500  0.00156500  1.0
  Cu  Cu3  1  0.99488600  0.52944100  0.74501900  1.0
  Cu  Cu4  1  0.49603100  0.02954000  0.74738700  1.0
  Cu  Cu5  1  0.22786100  0.27455600  0.49758300  1.0
  Cu  Cu6  1  0.72544400  0.77213900  0.50241700  1.0
  Cu  Cu7  1  0.97046000  0.50396900  0.25261300  1.0
  Cu  Cu8  1  0.47055900  0.00511400  0.25498100  1.0
  Cu  Cu9  1  0.74373500  0.75805200  0.99843500  1.0
  H  H10  1  0.75857800  0.17153400  0.83838600  1.0
  H  H11  1  0.08308900  0.80653200  0.92799600  1.0
  H  H12  1  0.35390600  0.58013100  0.93249200  1.0
  H  H13  1  0.74630700  0.19059900  0.70088400  1.0
  H  H14  1  0.09140000  0.78816200  0.62174000  1.0
  H  H15  1  0.35705500  0.57127300  0.58607800  1.0
  H  H16  1  0.41234300  0.42342300  0.35073600  1.0
  H  H17  1  0.40877600  0.42497400  0.20705600  1.0
  H  H18  1  0.31784900  0.36665800  0.82137600  1.0
  H  H19  1  0.82563100  0.85809600  0.82812700  1.0
  H  H20  1  0.03926000  0.63811700  0.48835500  1.0
  H  H21  1  0.27674200  0.37309600  0.30143000  1.0
  H  H22  1  0.08698600  0.58200900  0.03644000  1.0
  H  H23  1  0.80244000  0.84203000  0.29354900  1.0
  H  H24  1  0.15797000  0.19756000  0.70645100  1.0
  H  H25  1  0.41799100  0.91301400  0.96356000  1.0
  H  H26  1  0.62690400  0.72325800  0.69857000  1.0
  H  H27  1  0.36188300  0.96074000  0.51164500  1.0
  H  H28  1  0.14190400  0.17436900  0.17187300  1.0
  H  H29  1  0.63334200  0.68215100  0.17862400  1.0
  H  H30  1  0.57502600  0.59122400  0.79294400  1.0
  H  H31  1  0.57657700  0.58765700  0.64926400  1.0
  H  H32  1  0.42872700  0.64294500  0.41392200  1.0
  H  H33  1  0.21183800  0.90860000  0.37826000  1.0
  H  H34  1  0.80940100  0.25369300  0.29911600  1.0
  H  H35  1  0.41986900  0.64609400  0.06750800  1.0
  H  H36  1  0.19346800  0.91691100  0.07200400  1.0
  H  H37  1  0.82846600  0.24142200  0.16161400  1.0
  S  S38  1  0.68954700  0.09915900  0.51870700  1.0
  S  S39  1  0.68098300  0.08807600  0.06145800  1.0
  S  S40  1  0.91192400  0.31901700  0.93854200  1.0
  S  S41  1  0.90084100  0.31045300  0.48129300  1.0
  O  O42  1  0.22303700  0.72552300  0.88845300  1.0
  O  O43  1  0.23724800  0.69658900  0.64079200  1.0
  O  O44  1  0.79356900  0.21668200  0.23729200  1.0
  O  O45  1  0.80518300  0.00319300  0.94103500  1.0
  O  O46  1  0.79366600  0.03386400  0.62880800  1.0
  O  O47  1  0.53025400  0.33211400  0.47426000  1.0
  O  O48  1  0.31134800  0.50100400  0.28301000  1.0
  O  O49  1  0.87680400  0.92781900  0.42572400  1.0
  O  O50  1  0.50851300  0.32974800  0.06676000  1.0
  O  O51  1  0.84864000  0.93976900  0.15703300  1.0
  O  O52  1  0.27979600  0.31658300  0.82748300  1.0
  O  O53  1  0.56422100  0.09273100  0.54725200  1.0
  O  O54  1  0.78920000  0.80688200  0.82654700  1.0
  O  O55  1  0.02345800  0.57199400  0.53418300  1.0
  O  O56  1  0.56523700  0.07055500  0.07558400  1.0
  O  O57  1  0.25254600  0.30735800  0.32188800  1.0
  O  O58  1  0.03483500  0.54582600  0.05467100  1.0
  O  O59  1  0.76173000  0.79427300  0.32415200  1.0
  O  O60  1  0.20572700  0.23827000  0.67584800  1.0
  O  O61  1  0.45417400  0.96516500  0.94532900  1.0
  O  O62  1  0.69264200  0.74745400  0.67811200  1.0
  O  O63  1  0.92944500  0.43476300  0.92441600  1.0
  O  O64  1  0.42800600  0.97654200  0.46581700  1.0
  O  O65  1  0.19311800  0.21080000  0.17345300  1.0
  O  O66  1  0.90726900  0.43577900  0.45274800  1.0
  O  O67  1  0.68341700  0.72020400  0.17251700  1.0
  O  O68  1  0.06023100  0.15136000  0.84296700  1.0
  O  O69  1  0.67025200  0.49148700  0.93324000  1.0
  O  O70  1  0.07218100  0.12319600  0.57427600  1.0
  O  O71  1  0.49899600  0.68865200  0.71699000  1.0
  O  O72  1  0.66788600  0.46974600  0.52574000  1.0
  O  O73  1  0.96613600  0.20633400  0.37119200  1.0
  O  O74  1  0.99680700  0.19481700  0.05896500  1.0
  O  O75  1  0.78331800  0.20643100  0.76270800  1.0
  O  O76  1  0.30341100  0.76275200  0.35920800  1.0
  O  O77  1  0.27447700  0.77696300  0.11154700  1.0

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