Y2Mn2S2O5

High-Entropy Materials HEA

MP-ID: mp-656880 · Space group: I4/mmm (#139)

Materials Project API

Basic Information

Formula

Y2Mn2S2O5

MP-ID

mp-656880

Elements

Sites

Density

4.2777

g/cm³

Volume

167.62

Å³

Cell a

11.7852

Cell b

11.7852

Cell c

11.7852

α Angle

161.33

β Angle

161.33

γ Angle

26.52

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
7.71	11.4711	16.0	(1,1,-1)
15.45	5.7355	79.2	(2,2,-2)
23.26	3.8237	1.1	(3,3,-3)
23.59	3.7707	6.2	(1,0,0)
26.06	3.4193	73.6	(2,1,-1)
30.44	2.9370	8.1	(3,2,-2)
31.19	2.8678	5.9	(4,4,-4)
33.14	2.7030	76.9	(0,0,1)
34.08	2.6310	8.5	(1,1,0)
36.10	2.4881	100.0	(4,3,-3)
36.76	2.4451	4.5	(2,2,-1)
40.89	2.2072	17.1	(3,3,-2)
42.63	2.1208	30.3	(5,4,-4)
46.15	1.9670	14.8	(4,4,-3)
47.56	1.9118	7.7	(6,6,-6)
47.57	1.9113	52.3	(1,-1,1)
49.80	1.8309	2.6	(6,5,-5)
50.32	1.8133	13.1	(3,1,-1)
52.30	1.7491	4.4	(5,5,-4)
55.04	1.6684	17.7	(2,1,0)
57.52	1.6023	1.4	(7,6,-6)
57.53	1.6020	2.9	(3,2,-1)
57.99	1.5905	4.0	(5,3,-3)
59.19	1.5609	11.8	(6,6,-5)

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Energy Properties

Formation Energy/atom

-2.29815

eV/atom

Energy/atom

-8.14876

eV/atom

Energy above Hull

0.3476

eV/atom

Uncorrected Energy

-7.4418

eV/atom

Volume/atom

15.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.1349

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.036600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.455

Element Family

Metalloid-Nonmetal

Solute Fraction

0.545

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2883

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.7105

J/mol·K

Ω Parameter

0.3386

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.161%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9292

smaller = more stable mixing

VEC

4.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.103

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9293

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabxlze aaaduqaz aaaeabwj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-656880

Reference Citation

The crystal structure and related material properties of Y2Mn2S2O5 were obtained from the Materials Project database (MP-ID: mp-656880, 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_Y2Mn2S2O5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   11.78523670
_cell_length_b   11.78523670
_cell_length_c   11.78523670
_cell_angle_alpha   161.33306936
_cell_angle_beta   161.33306936
_cell_angle_gamma   26.51848821
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Y2Mn2S2O5
_chemical_formula_sum   'Y2 Mn2 S2 O5'
_cell_volume   167.62397889
_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
  Y  Y0  1  0.66019800  0.66019800  0.00000000  1.0
  Y  Y1  1  0.33980200  0.33980200  0.00000000  1.0
  Mn  Mn2  1  0.92083900  0.92083900  0.00000000  1.0
  Mn  Mn3  1  0.07916100  0.07916100  0.00000000  1.0
  S  S4  1  0.79443900  0.79443900  0.00000000  1.0
  S  S5  1  0.20556100  0.20556100  0.00000000  1.0
  O  O6  1  0.00000000  0.00000000  0.00000000  1.0
  O  O7  1  0.89918200  0.39918200  0.50000000  1.0
  O  O8  1  0.60081800  0.10081800  0.50000000  1.0
  O  O9  1  0.39918200  0.89918200  0.50000000  1.0
  O  O10  1  0.10081800  0.60081800  0.50000000  1.0

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