Li8PO3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1020029 · Space group: Pm-3m (#221)

Materials Project API

Basic Information

Formula

Li8PO3

MP-ID

mp-1020029

Elements

Sites

Density

1.7507

g/cm³

Volume

127.57

Å³

Cell a

5.0341

Cell b

5.0341

Cell c

5.0341

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.5236

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 18)

2θ	d (Å)	I	hkl
17.62	5.0341	4.7	(1,0,0)
25.02	3.5597	8.0	(1,1,0)
30.76	2.9064	100.0	(1,1,1)
35.67	2.5171	11.9	(2,0,0)
40.05	2.2513	6.9	(2,1,0)
44.06	2.0552	3.1	(2,1,1)
51.33	1.7798	64.4	(2,2,0)
54.70	1.6780	2.7	(3,0,0)
57.93	1.5919	1.4	(3,1,0)
61.05	1.5178	28.6	(3,1,1)
64.08	1.4532	1.4	(2,2,2)
69.92	1.3454	2.7	(3,2,1)
75.55	1.2585	8.3	(4,0,0)
78.31	1.2210	3.1	(3,2,2)
81.04	1.1866	1.6	(4,1,1)
83.75	1.1549	9.9	(3,3,1)
86.45	1.1257	2.0	(4,2,0)
89.14	1.0985	2.2	(4,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-1.44397

eV/atom

Energy/atom

-4.40487

eV/atom

Energy above Hull

0.2770

eV/atom

Uncorrected Energy

-4.2331

eV/atom

Volume/atom

10.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007840

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.667

Element Family

Alkali-AlkEarth

Solute Fraction

0.333

Interstitial Fraction

0.083

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8240

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.8504

J/mol·K

Ω Parameter

0.1021

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

31.479%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0595

smaller = more stable mixing

VEC

2.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-22.987

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7500

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.395

Family

Interstitial Alloy

Matrix Element

Li · 0.667

Related Tasks

Related computation task IDs (2)

aaacgbss aaadyrtg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1020029

Reference Citation

The crystal structure and related material properties of Li8PO3 were obtained from the Materials Project database (MP-ID: mp-1020029, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li8PO3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.03409900
_cell_length_b   5.03409900
_cell_length_c   5.03409900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8PO3
_chemical_formula_sum   'Li8 P1 O3'
_cell_volume   127.57490578
_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  0.26612700  0.26612700  0.26612700  1.0
  Li  Li1  1  0.73387300  0.73387300  0.26612700  1.0
  Li  Li2  1  0.73387300  0.26612700  0.73387300  1.0
  Li  Li3  1  0.26612700  0.73387300  0.73387300  1.0
  Li  Li4  1  0.26612700  0.26612700  0.73387300  1.0
  Li  Li5  1  0.73387300  0.73387300  0.73387300  1.0
  Li  Li6  1  0.73387300  0.26612700  0.26612700  1.0
  Li  Li7  1  0.26612700  0.73387300  0.26612700  1.0
  P  P8  1  0.00000000  0.00000000  0.00000000  1.0
  O  O9  1  0.00000000  0.50000000  0.50000000  1.0
  O  O10  1  0.50000000  0.50000000  0.00000000  1.0
  O  O11  1  0.50000000  0.00000000  0.50000000  1.0

Get direct link