Li4Mn3Cr3(SnO8)2

High-Entropy Materials HEA

MP-ID: mp-776096 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Mn3Cr3(SnO8)2

MP-ID

mp-776096

Elements

Sites

Density

4.6835

g/cm³

Volume

298.52

Å³

Cell a

5.9401

Cell b

5.9401

Cell c

9.7124

α Angle

89.42

β Angle

89.42

γ Angle

60.59

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
17.14	5.1746	9.6	(1,0,-1,0)
17.29	5.1286	4.2	(1,1,-2,0)
18.27	4.8559	29.5	(0,0,0,2)
19.39	4.5781	100.0	(1,0,-1,1)
19.48	4.5574	52.0	(1,1,-2,1)
19.49	4.5555	92.8	(1,0,-1,-1)
19.67	4.5131	43.4	(1,1,-2,-1)
25.07	3.5515	33.0	(1,0,-1,2)
25.11	3.5471	14.2	(1,1,-2,2)
25.23	3.5304	30.0	(1,0,-1,-2)
25.41	3.5055	14.1	(1,1,-2,-2)
29.82	2.9966	8.4	(1,-1,0,0)
30.09	2.9698	16.2	(2,1,-3,0)
32.53	2.7522	20.3	(1,1,-2,3)
32.54	2.7518	39.7	(1,0,-1,3)
32.72	2.7371	39.4	(1,0,-1,-3)
32.89	2.7230	19.2	(1,1,-2,-3)
34.67	2.5873	21.8	(2,0,-2,0)
34.99	2.5643	11.2	(2,2,-4,0)
35.19	2.5501	55.0	(1,-1,0,2)
35.26	2.5452	50.8	(2,1,-3,2)
35.60	2.5220	53.6	(2,1,-3,-2)
35.87	2.5038	30.4	(2,0,-2,1)
35.98	2.4964	31.3	(2,0,-2,-1)

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Energy Properties

Formation Energy/atom

-2.20863

eV/atom

Energy/atom

-7.61104

eV/atom

Energy above Hull

0.0094

eV/atom

Uncorrected Energy

-6.8256

eV/atom

Volume/atom

10.66

Å³

c/a Ratio

1.6351

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.0010

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.063650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.3747

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.687%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0100

smaller = more stable mixing

VEC

4.107

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.043

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkiz aaadyzql

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776096

Reference Citation

The crystal structure and related material properties of Li4Mn3Cr3(SnO8)2 were obtained from the Materials Project database (MP-ID: mp-776096, 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_Li4Mn3Cr3(SnO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.94013381
_cell_length_b   5.94013381
_cell_length_c   9.71241053
_cell_angle_alpha   89.41522380
_cell_angle_beta   89.41522380
_cell_angle_gamma   60.59109428
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Mn3Cr3(SnO8)2
_chemical_formula_sum   'Li4 Mn3 Cr3 Sn2 O16'
_cell_volume   298.52166380
_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
  Li  Li0  1  0.67035500  0.67035500  0.89261300  1.0
  Li  Li1  1  0.99945100  0.99945100  0.99417600  1.0
  Li  Li2  1  0.99684000  0.99684000  0.49456300  1.0
  Li  Li3  1  0.33559200  0.33559200  0.38989800  1.0
  Mn  Mn4  1  0.83051800  0.83051800  0.21517900  1.0
  Mn  Mn5  1  0.65983600  0.17089600  0.71516900  1.0
  Mn  Mn6  1  0.17089600  0.65983600  0.71516900  1.0
  Cr  Cr7  1  0.83082800  0.33818600  0.21482000  1.0
  Cr  Cr8  1  0.33818600  0.83082800  0.21482000  1.0
  Cr  Cr9  1  0.16865500  0.16865500  0.71510300  1.0
  Sn  Sn10  1  0.66405000  0.66405000  0.49087000  1.0
  Sn  Sn11  1  0.33304100  0.33304100  0.99314900  1.0
  O  O12  1  0.83737400  0.31635400  0.60093400  1.0
  O  O13  1  0.51742600  0.51742600  0.33853900  1.0
  O  O14  1  0.67259700  0.67259700  0.11002800  1.0
  O  O15  1  0.99504500  0.99504500  0.30921000  1.0
  O  O16  1  0.99402300  0.99402300  0.80756600  1.0
  O  O17  1  0.31635400  0.83737400  0.60093400  1.0
  O  O18  1  0.96677500  0.52228000  0.33452400  1.0
  O  O19  1  0.52228000  0.96677500  0.33452400  1.0
  O  O20  1  0.15904100  0.15904100  0.09768200  1.0
  O  O21  1  0.83536600  0.83536600  0.60161000  1.0
  O  O22  1  0.48476200  0.03639600  0.83499900  1.0
  O  O23  1  0.03639600  0.48476200  0.83499900  1.0
  O  O24  1  0.33807500  0.33807500  0.61011500  1.0
  O  O25  1  0.68112800  0.15369400  0.10173600  1.0
  O  O26  1  0.48579300  0.48579300  0.84332100  1.0
  O  O27  1  0.15369400  0.68112800  0.10173600  1.0

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