Li3Sb3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-851443 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Li3Sb3(PO4)4

MP-ID

mp-851443

Elements

Sites

Density

3.3944

g/cm³

Volume

749.45

Å³

Cell a

9.1180

Cell b

9.6590

Cell c

10.4849

α Angle

108.97

β Angle

103.06

γ Angle

111.24

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
9.69	9.1298	3.2	(0,0,1)
10.92	8.1017	28.0	(0,1,-1)
10.99	8.0476	25.0	(0,1,0)
11.45	7.7273	7.3	(1,-1,0)
11.68	7.5794	100.0	(1,0,-1)
16.74	5.2948	32.1	(1,1,-1)
17.52	5.0621	6.3	(0,1,-2)
17.66	5.0226	45.9	(0,1,1)
18.28	4.8519	20.2	(1,0,-2)
19.20	4.6228	22.5	(1,1,0)
19.45	4.5649	1.3	(0,0,2)
19.56	4.5390	2.9	(1,1,-2)
19.72	4.5013	5.1	(0,2,-1)
20.00	4.4405	6.7	(2,-1,0)
21.94	4.0508	11.5	(0,2,-2)
22.09	4.0238	6.5	(0,2,0)
22.16	4.0106	1.1	(1,-1,2)
22.73	3.9127	1.5	(2,0,0)
23.02	3.8636	24.3	(2,-2,0)
23.07	3.8547	5.9	(1,-1,-2)
24.13	3.6878	4.8	(1,-2,-1)
24.61	3.6174	1.1	(2,-2,1)
25.44	3.5017	7.0	(2,-2,-1)
25.49	3.4940	2.0	(1,1,1)

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Energy Properties

Formation Energy/atom

3.11011

eV/atom

Energy/atom

-1.46462

eV/atom

Energy above Hull

5.5877

eV/atom

Uncorrected Energy

-1.3656

eV/atom

Volume/atom

14.41

Å³

c/a Ratio

1.1499

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0025

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010680

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.154

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0851

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0214

J/mol·K

Ω Parameter

0.1834

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.530%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8697

smaller = more stable mixing

VEC

3.923

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.762

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7827

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwlnv aaabwqgk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-851443

Reference Citation

The crystal structure and related material properties of Li3Sb3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-851443, 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_Li3Sb3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.11803000
_cell_length_b   9.65900825
_cell_length_c   10.48490063
_cell_angle_alpha   108.97279710
_cell_angle_beta   103.06419885
_cell_angle_gamma   111.24097528
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3Sb3(PO4)4
_chemical_formula_sum   'Li6 Sb6 P8 O32'
_cell_volume   749.44670507
_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  0.78645400  0.20341200  0.23564000  1.0
  Li  Li1  1  0.32954900  0.28454100  0.14860400  1.0
  Li  Li2  1  0.59781500  0.64195100  0.70789000  1.0
  Li  Li3  1  0.40218500  0.35804900  0.29211000  1.0
  Li  Li4  1  0.67045100  0.71545900  0.85139600  1.0
  Li  Li5  1  0.21354600  0.79658800  0.76436000  1.0
  Sb  Sb6  1  0.34640700  0.58781400  0.44612400  1.0
  Sb  Sb7  1  0.02722200  0.27168700  0.84739100  1.0
  Sb  Sb8  1  0.73531500  0.32032200  0.74993100  1.0
  Sb  Sb9  1  0.26468500  0.67967800  0.25006900  1.0
  Sb  Sb10  1  0.97277800  0.72831300  0.15260900  1.0
  Sb  Sb11  1  0.65359300  0.41218600  0.55387600  1.0
  P  P12  1  0.15135000  0.86655900  0.41499200  1.0
  P  P13  1  0.90650700  0.09832300  0.07790400  1.0
  P  P14  1  0.65834700  0.32849900  0.94146500  1.0
  P  P15  1  0.56438400  0.74546200  0.50725600  1.0
  P  P16  1  0.43561600  0.25453800  0.49274400  1.0
  P  P17  1  0.34165300  0.67150100  0.05853500  1.0
  P  P18  1  0.09349300  0.90167700  0.92209600  1.0
  P  P19  1  0.84865000  0.13344100  0.58500800  1.0
  O  O20  1  0.66619400  0.92333500  0.11974000  1.0
  O  O21  1  0.42214300  0.02145900  0.08278600  1.0
  O  O22  1  0.27650200  0.53016300  0.58780100  1.0
  O  O23  1  0.06277500  0.72079200  0.39676100  1.0
  O  O24  1  0.33751100  0.88122200  0.40221300  1.0
  O  O25  1  0.91055200  0.92752700  0.15076800  1.0
  O  O26  1  0.86804100  0.66864800  0.57651700  1.0
  O  O27  1  0.93441000  0.45685300  0.86382100  1.0
  O  O28  1  0.71675600  0.70683900  0.45524200  1.0
  O  O29  1  0.66369100  0.38860200  0.84154800  1.0
  O  O30  1  0.28210100  0.12956800  0.30085800  1.0
  O  O31  1  0.87988000  0.19982700  0.11624000  1.0
  O  O32  1  0.73931800  0.02152700  0.37861700  1.0
  O  O33  1  0.54098300  0.35690900  0.36056600  1.0
  O  O34  1  0.16503400  0.32141300  0.90583300  1.0
  O  O35  1  0.40397700  0.56862600  0.02784200  1.0
  O  O36  1  0.59602300  0.43137400  0.97215800  1.0
  O  O37  1  0.83496600  0.67858700  0.09416700  1.0
  O  O38  1  0.45901700  0.64309100  0.63943400  1.0
  O  O39  1  0.26068200  0.97847300  0.62138300  1.0
  O  O40  1  0.12012000  0.80017300  0.88376000  1.0
  O  O41  1  0.71789900  0.87043200  0.69914200  1.0
  O  O42  1  0.33630900  0.61139800  0.15845200  1.0
  O  O43  1  0.28324400  0.29316100  0.54475800  1.0
  O  O44  1  0.06559000  0.54314700  0.13617900  1.0
  O  O45  1  0.13195900  0.33135200  0.42348300  1.0
  O  O46  1  0.08944800  0.07247300  0.84923200  1.0
  O  O47  1  0.66248900  0.11877800  0.59778700  1.0
  O  O48  1  0.93722500  0.27920800  0.60323900  1.0
  O  O49  1  0.72349800  0.46983700  0.41219900  1.0
  O  O50  1  0.57785700  0.97854100  0.91721400  1.0
  O  O51  1  0.33380600  0.07666500  0.88026000  1.0

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