Li2Mn3SnO8

High-Entropy Materials HEA

MP-ID: mp-773330 · Space group: R3m (#160)

Materials Project API

Basic Information

Formula

Li2Mn3SnO8

MP-ID

mp-773330

Elements

Sites

Density

4.5632

g/cm³

Volume

154.80

Å³

Cell a

5.9889

Cell b

5.9889

Cell c

5.9889

α Angle

60.85

β Angle

60.85

γ Angle

60.85

Space Group

R3m

Point Group

Crystal System

Trigonal

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
17.95	4.9419	35.1	(1,0,0)
18.26	4.8583	60.9	(1,1,1)
20.85	4.2613	90.2	(1,1,0)
29.45	3.0329	13.8	(1,0,-1)
29.84	2.9940	68.5	(2,1,1)
34.70	2.5849	100.0	(1,1,-1)
34.87	2.5727	80.5	(2,1,0)
35.21	2.5488	35.3	(2,2,1)
36.36	2.4709	20.9	(2,0,0)
37.01	2.4291	5.8	(2,2,2)
42.42	2.1307	15.8	(2,0,2)
42.42	2.1307	7.9	(2,2,0)
46.14	1.9673	16.8	(2,0,-1)
46.54	1.9513	2.0	(3,1,1)
46.94	1.9356	9.7	(3,2,2)
47.46	1.9156	13.7	(2,1,-1)
47.98	1.8960	8.4	(2,1,3)
47.98	1.8960	16.8	(3,2,1)
52.24	1.7510	3.0	(2,-1,-1)
52.49	1.7434	17.4	(3,0,1)
52.49	1.7434	8.7	(3,1,0)
53.22	1.7213	2.4	(3,2,3)
53.22	1.7213	1.2	(3,3,2)
55.81	1.6473	22.1	(2,2,-1)

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Energy Properties

Formation Energy/atom

-2.00757

eV/atom

Energy/atom

-7.35737

eV/atom

Energy above Hull

0.0980

eV/atom

Uncorrected Energy

-6.6074

eV/atom

Volume/atom

11.06

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

11.0009

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.071060

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

0.8878

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.640%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0213

smaller = more stable mixing

VEC

4.214

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.785

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhmi aaaefrvi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-773330

Reference Citation

The crystal structure and related material properties of Li2Mn3SnO8 were obtained from the Materials Project database (MP-ID: mp-773330, 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_Li2Mn3SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98891781
_cell_length_b   5.98891781
_cell_length_c   5.98891812
_cell_angle_alpha   60.85005770
_cell_angle_beta   60.85005770
_cell_angle_gamma   60.85006175
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Mn3SnO8
_chemical_formula_sum   'Li2 Mn3 Sn1 O8'
_cell_volume   154.80156828
_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  0.88164800  0.88164800  0.88164800  1.0
  Li  Li1  1  0.50374500  0.50374500  0.50374500  1.0
  Mn  Mn2  1  0.98552300  0.50436700  0.50436700  1.0
  Mn  Mn3  1  0.50436700  0.98552300  0.50436700  1.0
  Mn  Mn4  1  0.50436700  0.50436700  0.98552300  1.0
  Sn  Sn5  1  0.11246000  0.11246000  0.11246000  1.0
  O  O6  1  0.74596000  0.74596000  0.74596000  1.0
  O  O7  1  0.74905900  0.74905900  0.29389100  1.0
  O  O8  1  0.74905900  0.29389100  0.74905900  1.0
  O  O9  1  0.29389100  0.74905900  0.74905900  1.0
  O  O10  1  0.70842800  0.25561200  0.25561200  1.0
  O  O11  1  0.25561200  0.70842800  0.25561200  1.0
  O  O12  1  0.25561200  0.25561200  0.70842800  1.0
  O  O13  1  0.25026800  0.25026800  0.25026800  1.0

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