K2Mn2(SO4)3

高熵材料 HEA

MP-ID: mp-642578 · Space group: P2_12_12_1 (#19)

Materials Project API

Basic Information

Formula

K2Mn2(SO4)3

MP-ID

mp-642578

Elements

Sites

Density

1.9091

g/cm³

Volume

1,657.00

Å³

Cell a

10.9033

Cell b

12.3247

Cell c

12.3307

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P2_12_12_1

Point Group

222

Crystal System

Orthorhombic

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
10.15	8.7170	85.2	(0,1,1)
10.83	8.1663	1.5	(1,1,0)
13.00	6.8086	41.2	(1,1,1)
14.37	6.1653	4.5	(0,0,2)
14.37	6.1623	51.2	(0,2,0)
16.07	5.5139	100.0	(0,1,2)
16.08	5.5123	13.2	(0,2,1)
16.52	5.3668	15.7	(1,0,2)
16.52	5.3648	5.0	(1,2,0)
17.79	4.9861	18.7	(2,0,1)
17.79	4.9857	3.2	(2,1,0)
18.03	4.9205	15.3	(1,1,2)
18.03	4.9194	2.5	(1,2,1)
19.20	4.6222	16.4	(2,1,1)
20.38	4.3585	6.5	(0,2,2)
21.76	4.0840	5.3	(2,0,2)
21.77	4.0832	6.2	(2,2,0)
21.96	4.0471	8.9	(1,2,2)
22.81	3.8991	7.6	(0,1,3)
22.82	3.8976	8.0	(0,3,1)
22.94	3.8767	9.0	(2,1,2)
23.14	3.8444	4.4	(1,3,0)
24.24	3.6714	8.5	(1,1,3)
24.25	3.6702	31.5	(1,3,1)

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Energy Properties

Formation Energy/atom

-0.84582

eV/atom

Energy/atom

-5.70764

eV/atom

Energy above Hull

1.3015

eV/atom

Uncorrected Energy

-5.4304

eV/atom

Volume/atom

21.80

Å³

c/a Ratio

1.1309

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.2888

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001980

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0556

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7765

J/mol·K

Ω Parameter

0.9612

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.331%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9179

smaller = more stable mixing

VEC

4.316

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.659

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7615

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacxzdp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-642578

Reference Citation

The crystal structure and related material properties of K2Mn2(SO4)3 were obtained from the Materials Project database (MP-ID: mp-642578, 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_K2Mn2(SO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.90333900
_cell_length_b   12.32467400
_cell_length_c   12.33065900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   K2Mn2(SO4)3
_chemical_formula_sum   'K8 Mn8 S12 O48'
_cell_volume   1656.99517329
_cell_formula_units_Z   4
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
  K  K0  1  0.86430000  0.95661600  0.82611200  1.0
  K  K1  1  0.63570000  0.04338400  0.32611200  1.0
  K  K2  1  0.07973200  0.81529100  0.29148900  1.0
  K  K3  1  0.57973200  0.68470900  0.70851100  1.0
  K  K4  1  0.36430000  0.54338400  0.17388800  1.0
  K  K5  1  0.42026800  0.18470900  0.79148900  1.0
  K  K6  1  0.13570000  0.45661600  0.67388800  1.0
  K  K7  1  0.92026800  0.31529100  0.20851100  1.0
  Mn  Mn8  1  0.78043800  0.74155300  0.03991900  1.0
  Mn  Mn9  1  0.71956200  0.25844700  0.53991900  1.0
  Mn  Mn10  1  0.95046700  0.12556200  0.40737800  1.0
  Mn  Mn11  1  0.28043800  0.75844700  0.96008100  1.0
  Mn  Mn12  1  0.54953300  0.87443800  0.90737800  1.0
  Mn  Mn13  1  0.45046700  0.37443800  0.59262200  1.0
  Mn  Mn14  1  0.04953300  0.62556200  0.09262200  1.0
  Mn  Mn15  1  0.21956200  0.24155300  0.46008100  1.0
  S  S16  1  0.10942200  0.67772500  0.85366400  1.0
  S  S17  1  0.39057800  0.32227500  0.35366400  1.0
  S  S18  1  0.46271300  0.74712000  0.38126500  1.0
  S  S19  1  0.03728700  0.25288000  0.88126500  1.0
  S  S20  1  0.69288000  0.52873400  0.12095700  1.0
  S  S21  1  0.89057800  0.17772500  0.64633600  1.0
  S  S22  1  0.80712000  0.47126600  0.62095700  1.0
  S  S23  1  0.53728700  0.24712000  0.11873500  1.0
  S  S24  1  0.30712000  0.02873400  0.37904300  1.0
  S  S25  1  0.19288000  0.97126600  0.87904300  1.0
  S  S26  1  0.96271300  0.75288000  0.61873500  1.0
  S  S27  1  0.60942200  0.82227500  0.14633600  1.0
  O  O28  1  0.31109500  0.67475200  0.63908600  1.0
  O  O29  1  0.29279600  0.33934900  0.56643400  1.0
  O  O30  1  0.52989200  0.73020900  0.19154200  1.0
  O  O31  1  0.93473500  0.26539800  0.95583100  1.0
  O  O32  1  0.97010800  0.26979100  0.69154200  1.0
  O  O33  1  0.79709500  0.41406400  0.51218300  1.0
  O  O34  1  0.24698300  0.09312200  0.29308600  1.0
  O  O35  1  0.83457300  0.73244600  0.39294100  1.0
  O  O36  1  0.04494200  0.24084800  0.42773600  1.0
  O  O37  1  0.38240300  0.65349100  0.36682700  1.0
  O  O38  1  0.33457300  0.76755400  0.60705900  1.0
  O  O39  1  0.77071200  0.58726000  0.61519200  1.0
  O  O40  1  0.72928800  0.41274000  0.11519200  1.0
  O  O41  1  0.88240300  0.84650900  0.63317300  1.0
  O  O42  1  0.02989200  0.76979100  0.80845800  1.0
  O  O43  1  0.70720400  0.83934900  0.93356600  1.0
  O  O44  1  0.44972700  0.40474200  0.72398400  1.0
  O  O45  1  0.54494200  0.25915200  0.57226400  1.0
  O  O46  1  0.11759700  0.34650900  0.86682700  1.0
  O  O47  1  0.70290500  0.58593600  0.01218300  1.0
  O  O48  1  0.66542700  0.26755400  0.89294100  1.0
  O  O49  1  0.16542700  0.23244600  0.10705900  1.0
  O  O50  1  0.20720400  0.66065100  0.06643400  1.0
  O  O51  1  0.05027300  0.59525800  0.22398400  1.0
  O  O52  1  0.99546600  0.02447100  0.48456700  1.0
  O  O53  1  0.79279600  0.16065100  0.43356600  1.0
  O  O54  1  0.94972700  0.09525800  0.27601600  1.0
  O  O55  1  0.75301700  0.59312200  0.20691400  1.0
  O  O56  1  0.25301700  0.90687800  0.79308600  1.0
  O  O57  1  0.47010800  0.23020900  0.30845800  1.0
  O  O58  1  0.68890500  0.17475200  0.86091400  1.0
  O  O59  1  0.29709500  0.08593600  0.48781700  1.0
  O  O60  1  0.50453400  0.97552900  0.98456700  1.0
  O  O61  1  0.27071200  0.91274000  0.38480800  1.0
  O  O62  1  0.22928800  0.08726000  0.88480800  1.0
  O  O63  1  0.61759700  0.15349100  0.13317300  1.0
  O  O64  1  0.74698300  0.40687800  0.70691400  1.0
  O  O65  1  0.81109500  0.82524800  0.36091400  1.0
  O  O66  1  0.49546600  0.47552900  0.51543300  1.0
  O  O67  1  0.56526500  0.73460200  0.45583100  1.0
  O  O68  1  0.20290500  0.91406400  0.98781700  1.0
  O  O69  1  0.45505800  0.75915200  0.92773600  1.0
  O  O70  1  0.00453400  0.52447100  0.01543300  1.0
  O  O71  1  0.06526500  0.76539800  0.54416900  1.0
  O  O72  1  0.55027300  0.90474200  0.77601600  1.0
  O  O73  1  0.43473500  0.23460200  0.04416900  1.0
  O  O74  1  0.18890500  0.32524800  0.13908600  1.0
  O  O75  1  0.95505800  0.74084800  0.07226400  1.0

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