Li3PrSb2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1018779 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Li3PrSb2

MP-ID

mp-1018779

Elements

Sites

Density

4.9484

g/cm³

Volume

135.99

Å³

Cell a

4.6089

Cell b

4.6089

Cell c

7.3920

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-3m1

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
11.97	7.3920	63.5	(0,0,0,1)
24.08	3.6960	8.9	(0,0,0,2)
25.36	3.5122	2.7	(0,1,-1,-1)
25.36	3.5122	100.0	(1,0,-1,-1)
25.36	3.5122	2.7	(1,0,-1,1)
25.36	3.5122	100.0	(0,1,-1,1)
25.36	3.5121	100.0	(1,-1,0,1)
25.36	3.5121	2.7	(1,-1,0,-1)
33.03	2.7120	32.6	(0,1,-1,-2)
33.03	2.7120	27.9	(1,0,-1,-2)
33.03	2.7120	32.6	(1,0,-1,2)
33.03	2.7119	27.9	(0,1,-1,2)
33.03	2.7119	27.9	(1,-1,0,2)
33.03	2.7119	32.6	(1,-1,0,-2)
36.46	2.4640	10.2	(0,0,0,3)
39.09	2.3046	41.9	(1,1,-2,0)
39.09	2.3045	41.9	(2,-1,-1,0)
39.09	2.3045	41.9	(1,-2,1,0)
41.02	2.2001	3.3	(1,1,-2,-1)
41.02	2.2001	3.3	(1,1,-2,1)
41.03	2.2000	3.3	(1,-2,1,1)
41.03	2.2000	3.3	(2,-1,-1,1)
41.03	2.2000	3.3	(2,-1,-1,-1)
41.03	2.2000	3.3	(1,-2,1,-1)

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Energy Properties

Formation Energy/atom

-1.00116

eV/atom

Energy/atom

-15.66394

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.6639

eV/atom

Volume/atom

22.66

Å³

c/a Ratio

1.6039

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0114

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4088

J/mol·K

Ω Parameter

0.1736

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.832%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4896

smaller = more stable mixing

VEC

2.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.328

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9206

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.491

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (3)

aaacfzzy aaadsmoj aaaelywp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1018779

Reference Citation

The crystal structure and related material properties of Li3PrSb2 were obtained from the Materials Project database (MP-ID: mp-1018779, 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_Li3PrSb2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.60892722
_cell_length_b   4.60891756
_cell_length_c   7.39202571
_cell_angle_alpha   90.00088601
_cell_angle_beta   89.99959640
_cell_angle_gamma   119.99692051
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li3PrSb2
_chemical_formula_sum   'Li3 Pr1 Sb2'
_cell_volume   135.98980991
_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  0.66666958  0.33333626  0.35400483  1.0
  Li  Li1  1  0.33333042  0.66666374  0.64599517  1.0
  Li  Li2  1  0.00000000  -0.00000000  0.50000000  1.0
  Pr  Pr3  1  0.00000000  -0.00000000  -0.00000000  1.0
  Sb  Sb4  1  0.66665285  0.33332176  0.74280620  1.0
  Sb  Sb5  1  0.33334715  0.66667824  0.25719380  1.0

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