Li9Sn3P8O29

High-Entropy Materials HEA

MP-ID: mp-779010 · Space group: P-3c1 (#165)

Materials Project API

Basic Information

Formula

Li9Sn3P8O29

MP-ID

mp-779010

Elements

Sites

Density

2.9945

g/cm³

Volume

1,253.64

Å³

Cell a

10.1361

Cell b

10.1361

Cell c

14.0897

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3c1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
10.08	8.7781	13.1	(1,0,-1,0)
12.57	7.0448	100.0	(0,0,0,2)
16.13	5.4943	17.0	(1,0,-1,2)
17.50	5.0680	17.1	(2,-1,-1,0)
18.61	4.7689	7.9	(2,-1,-1,1)
20.23	4.3891	1.5	(2,0,-2,0)
21.60	4.1141	36.5	(2,-1,-1,2)
23.89	3.7252	82.4	(2,0,-2,2)
25.86	3.4448	23.4	(2,-1,-1,3)
26.87	3.3178	9.6	(3,-1,-2,0)
26.87	3.3178	4.8	(2,1,-3,0)
27.28	3.2691	2.9	(1,0,-1,4)
27.62	3.2295	52.9	(3,-1,-2,1)
29.76	3.0016	2.1	(3,-1,-2,2)
30.55	2.9260	1.5	(3,-3,0,0)
30.55	2.9260	3.0	(3,0,-3,0)
30.92	2.8924	4.3	(2,-1,-1,4)
32.60	2.7471	49.0	(2,0,-2,4)
33.06	2.7098	16.3	(3,-1,-2,3)
33.15	2.7022	1.6	(3,0,-3,2)
35.42	2.5340	5.7	(4,-2,-2,0)
36.01	2.4940	2.0	(4,-2,-2,1)
36.48	2.4628	7.6	(2,-1,-1,5)
36.92	2.4346	1.5	(4,-1,-3,0)

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Energy Properties

Formation Energy/atom

-2.54092

eV/atom

Energy/atom

-6.94957

eV/atom

Energy above Hull

0.0801

eV/atom

Uncorrected Energy

-6.5430

eV/atom

Volume/atom

12.79

Å³

c/a Ratio

1.3901

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9845

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.004770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.592

Element Family

Metalloid-Nonmetal

Solute Fraction

0.408

Interstitial Fraction

0.163

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0886

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0506

J/mol·K

Ω Parameter

0.1163

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.178%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9713

smaller = more stable mixing

VEC

3.612

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.453

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7853

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaebazk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-779010

Reference Citation

The crystal structure and related material properties of Li9Sn3P8O29 were obtained from the Materials Project database (MP-ID: mp-779010, 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_Li9Sn3P8O29
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.13608466
_cell_length_b   10.13608466
_cell_length_c   14.08968300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000430
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li9Sn3P8O29
_chemical_formula_sum   'Li18 Sn6 P16 O58'
_cell_volume   1253.63842020
_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
  Li  Li0  1  0.00000000  0.00000000  0.00000000  1.0
  Li  Li1  1  0.00000000  0.00000000  0.50000000  1.0
  Li  Li2  1  0.10132800  0.33058900  0.06209000  1.0
  Li  Li3  1  0.22926100  0.33058900  0.56209000  1.0
  Li  Li4  1  0.10132800  0.77073900  0.56209000  1.0
  Li  Li5  1  0.33333300  0.66666700  0.88123400  1.0
  Li  Li6  1  0.33333300  0.66666700  0.38123400  1.0
  Li  Li7  1  0.22926100  0.89867200  0.06209000  1.0
  Li  Li8  1  0.66941100  0.77073900  0.06209000  1.0
  Li  Li9  1  0.33058900  0.10132800  0.43791000  1.0
  Li  Li10  1  0.66941100  0.89867200  0.56209000  1.0
  Li  Li11  1  0.33058900  0.22926100  0.93791000  1.0
  Li  Li12  1  0.77073900  0.10132800  0.93791000  1.0
  Li  Li13  1  0.66666700  0.33333300  0.11876600  1.0
  Li  Li14  1  0.66666700  0.33333300  0.61876600  1.0
  Li  Li15  1  0.89867200  0.22926100  0.43791000  1.0
  Li  Li16  1  0.77073900  0.66941100  0.43791000  1.0
  Li  Li17  1  0.89867200  0.66941100  0.93791000  1.0
  Sn  Sn18  1  0.00000000  0.43458700  0.25000000  1.0
  Sn  Sn19  1  0.00000000  0.56541300  0.75000000  1.0
  Sn  Sn20  1  0.43458700  0.43458700  0.75000000  1.0
  Sn  Sn21  1  0.56541300  0.56541300  0.25000000  1.0
  Sn  Sn22  1  0.43458700  0.00000000  0.25000000  1.0
  Sn  Sn23  1  0.56541300  0.00000000  0.75000000  1.0
  P  P24  1  0.08603200  0.30912100  0.84696800  1.0
  P  P25  1  0.22308900  0.30912100  0.34696800  1.0
  P  P26  1  0.08603200  0.77691100  0.34696800  1.0
  P  P27  1  0.33333300  0.66666700  0.61513100  1.0
  P  P28  1  0.33333300  0.66666700  0.11513100  1.0
  P  P29  1  0.22308900  0.91396800  0.84696800  1.0
  P  P30  1  0.30912100  0.08603200  0.65303200  1.0
  P  P31  1  0.69087900  0.77691100  0.84696800  1.0
  P  P32  1  0.30912100  0.22308900  0.15303200  1.0
  P  P33  1  0.69087900  0.91396800  0.34696800  1.0
  P  P34  1  0.77691100  0.08603200  0.15303200  1.0
  P  P35  1  0.66666700  0.33333300  0.38486900  1.0
  P  P36  1  0.66666700  0.33333300  0.88486900  1.0
  P  P37  1  0.91396800  0.22308900  0.65303200  1.0
  P  P38  1  0.77691100  0.69087900  0.65303200  1.0
  P  P39  1  0.91396800  0.69087900  0.15303200  1.0
  O  O40  1  0.00000000  0.22220400  0.75000000  1.0
  O  O41  1  0.00953200  0.22836800  0.56824500  1.0
  O  O42  1  0.06949300  0.30820100  0.34834600  1.0
  O  O43  1  0.22220400  0.22220400  0.25000000  1.0
  O  O44  1  0.21883600  0.22836800  0.06824500  1.0
  O  O45  1  0.23870800  0.30820100  0.84834600  1.0
  O  O46  1  0.12003200  0.47561200  0.84261100  1.0
  O  O47  1  0.20125200  0.50910000  0.15320700  1.0
  O  O48  1  0.12003200  0.64442100  0.34261100  1.0
  O  O49  1  0.00953200  0.78116400  0.06824500  1.0
  O  O50  1  0.00000000  0.77779600  0.25000000  1.0
  O  O51  1  0.06949300  0.76129200  0.84834600  1.0
  O  O52  1  0.30784800  0.50910000  0.65320700  1.0
  O  O53  1  0.35557900  0.47561200  0.34261100  1.0
  O  O54  1  0.20125200  0.69215200  0.65320700  1.0
  O  O55  1  0.33333300  0.66666700  0.50842200  1.0
  O  O56  1  0.33333300  0.66666700  0.00842200  1.0
  O  O57  1  0.30784800  0.79874800  0.15320700  1.0
  O  O58  1  0.52438800  0.64442100  0.84261100  1.0
  O  O59  1  0.49090000  0.69215200  0.15320700  1.0
  O  O60  1  0.23870800  0.93050700  0.34834600  1.0
  O  O61  1  0.22220400  0.00000000  0.75000000  1.0
  O  O62  1  0.21883600  0.99046800  0.56824500  1.0
  O  O63  1  0.22836800  0.00953200  0.93175500  1.0
  O  O64  1  0.35557900  0.87996800  0.84261100  1.0
  O  O65  1  0.49090000  0.79874800  0.65320700  1.0
  O  O66  1  0.30820100  0.06949300  0.15165400  1.0
  O  O67  1  0.52438800  0.87996800  0.34261100  1.0
  O  O68  1  0.69179900  0.76129200  0.34834600  1.0
  O  O69  1  0.22836800  0.21883600  0.43175500  1.0
  O  O70  1  0.77163200  0.78116400  0.56824500  1.0
  O  O71  1  0.77779600  0.77779600  0.75000000  1.0
  O  O72  1  0.30820100  0.23870800  0.65165400  1.0
  O  O73  1  0.47561200  0.12003200  0.65738900  1.0
  O  O74  1  0.69179900  0.93050700  0.84834600  1.0
  O  O75  1  0.50910000  0.20125200  0.34679300  1.0
  O  O76  1  0.64442100  0.12003200  0.15738900  1.0
  O  O77  1  0.77163200  0.99046800  0.06824500  1.0
  O  O78  1  0.78116400  0.00953200  0.43175500  1.0
  O  O79  1  0.77779600  0.00000000  0.25000000  1.0
  O  O80  1  0.76129200  0.06949300  0.65165400  1.0
  O  O81  1  0.50910000  0.30784800  0.84679300  1.0
  O  O82  1  0.47561200  0.35557900  0.15738900  1.0
  O  O83  1  0.69215200  0.20125200  0.84679300  1.0
  O  O84  1  0.66666700  0.33333300  0.49157800  1.0
  O  O85  1  0.66666700  0.33333300  0.99157800  1.0
  O  O86  1  0.79874800  0.30784800  0.34679300  1.0
  O  O87  1  0.64442100  0.52438800  0.65738900  1.0
  O  O88  1  0.69215200  0.49090000  0.34679300  1.0
  O  O89  1  0.93050700  0.23870800  0.15165400  1.0
  O  O90  1  0.99046800  0.21883600  0.93175500  1.0
  O  O91  1  0.87996800  0.35557900  0.65738900  1.0
  O  O92  1  0.79874800  0.49090000  0.84679300  1.0
  O  O93  1  0.87996800  0.52438800  0.15738900  1.0
  O  O94  1  0.76129200  0.69179900  0.15165400  1.0
  O  O95  1  0.78116400  0.77163200  0.93175500  1.0
  O  O96  1  0.93050700  0.69179900  0.65165400  1.0
  O  O97  1  0.99046800  0.77163200  0.43175500  1.0

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