Li8PrO6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-8424 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Li8PrO6

MP-ID

mp-8424

Elements

Sites

Density

3.0446

g/cm³

Volume

159.50

Å³

Cell a

6.5169

Cell b

6.5169

Cell c

6.5169

α Angle

52.13

β Angle

52.13

γ Angle

52.13

Space Group

R-3

Point Group

-3

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
15.78	5.6160	34.6	(1,1,1)
18.65	4.7576	100.0	(1,0,0)
20.78	4.2738	94.1	(1,1,0)
27.79	3.2104	33.7	(2,1,1)
31.24	2.8633	7.9	(1,0,-1)
31.24	2.8633	3.9	(1,-1,0)
32.11	2.7871	33.2	(2,2,1)
35.18	2.5509	72.6	(2,1,0)
36.63	2.4533	6.4	(1,1,-1)
36.63	2.4533	12.8	(1,-1,1)
37.82	2.3788	15.2	(2,0,0)
41.71	2.1653	12.3	(3,2,2)
42.29	2.1369	14.0	(2,2,0)
45.23	2.0048	13.2	(3,2,1)
45.23	2.0048	26.4	(3,1,2)
45.41	1.9972	11.6	(3,1,1)
46.87	1.9385	10.3	(3,3,2)
48.64	1.8720	5.5	(3,3,3)
48.89	1.8630	11.2	(2,0,-1)
48.89	1.8630	5.6	(2,-1,0)
49.84	1.8297	17.4	(2,1,-1)
53.02	1.7271	2.2	(3,3,1)
53.02	1.7271	4.4	(3,1,3)
53.51	1.7125	12.0	(3,1,0)

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Energy Properties

Formation Energy/atom

-2.21311

eV/atom

Energy/atom

-5.53009

eV/atom

Energy above Hull

0.0716

eV/atom

Uncorrected Energy

-5.2553

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

Total Mag. Moment

0.9986

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.006260

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.533

Element Family

Alkali-AlkEarth

Solute Fraction

0.467

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8823

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.3355

J/mol·K

Ω Parameter

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.503%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1975

smaller = more stable mixing

VEC

2.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8031

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.445

Family

Li-rich Multi-Component

Matrix Element

Li · 0.533

Related Tasks

Related computation task IDs (3)

aaacfotq aaadapdw aaadrjqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-8424

Reference Citation

The crystal structure and related material properties of Li8PrO6 were obtained from the Materials Project database (MP-ID: mp-8424, 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_Li8PrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.51694497
_cell_length_b   6.51694497
_cell_length_c   6.51694484
_cell_angle_alpha   52.12642424
_cell_angle_beta   52.12642424
_cell_angle_gamma   52.12642181
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li8PrO6
_chemical_formula_sum   'Li8 Pr1 O6'
_cell_volume   159.49619030
_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  0.37125900  0.37125900  0.37125900  1.0
  Li  Li1  1  0.90471600  0.50052500  0.22174000  1.0
  Li  Li2  1  0.50052500  0.22174000  0.90471600  1.0
  Li  Li3  1  0.22174000  0.90471600  0.50052500  1.0
  Li  Li4  1  0.09528400  0.49947500  0.77826000  1.0
  Li  Li5  1  0.49947500  0.77826000  0.09528400  1.0
  Li  Li6  1  0.62874100  0.62874100  0.62874100  1.0
  Li  Li7  1  0.77826000  0.09528400  0.49947500  1.0
  Pr  Pr8  1  0.00000000  0.00000000  0.00000000  1.0
  O  O9  1  0.88622200  0.24398900  0.60058300  1.0
  O  O10  1  0.39941700  0.11377800  0.75601100  1.0
  O  O11  1  0.11377800  0.75601100  0.39941700  1.0
  O  O12  1  0.24398900  0.60058300  0.88622200  1.0
  O  O13  1  0.60058300  0.88622200  0.24398900  1.0
  O  O14  1  0.75601100  0.39941700  0.11377800  1.0

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