Li2PrP2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-7777 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Li2PrP2

MP-ID

mp-7777

Elements

Sites

Density

3.4382

g/cm³

Volume

104.68

Å³

Cell a

4.2006

Cell b

4.2006

Cell c

6.8500

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

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
12.92	6.8500	78.2	(0,0,0,1)
24.47	3.6378	32.0	(1,0,-1,0)
26.02	3.4250	5.1	(0,0,0,2)
27.77	3.2129	100.0	(1,0,-1,1)
36.02	2.4937	64.4	(1,0,-1,2)
39.46	2.2834	5.8	(0,0,0,3)
43.07	2.1003	29.3	(2,-1,-1,0)
45.15	2.0080	21.2	(2,-1,-1,1)
46.98	1.9340	23.5	(1,0,-1,3)
50.15	1.8189	4.9	(2,0,-2,0)
51.01	1.7905	5.6	(2,-1,-1,2)
52.02	1.7580	17.2	(2,0,-2,1)
53.51	1.7125	4.1	(0,0,0,4)
57.36	1.6064	5.5	(2,-2,0,2)
57.36	1.6064	11.0	(2,0,-2,2)
59.68	1.5494	7.0	(1,0,-1,4)
59.83	1.5458	10.2	(2,-1,-1,3)
65.62	1.4227	2.9	(2,-2,0,3)
65.62	1.4227	5.7	(2,0,-2,3)
68.21	1.3750	2.6	(3,-1,-2,0)
68.21	1.3750	1.3	(2,1,-3,0)
68.49	1.3700	1.4	(0,0,0,5)
69.76	1.3481	14.2	(3,-1,-2,1)
71.02	1.3272	7.1	(2,-1,-1,4)

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Energy Properties

Formation Energy/atom

-0.99939

eV/atom

Energy/atom

-11.43570

eV/atom

Energy above Hull

0.1449

eV/atom

Uncorrected Energy

-4.7276

eV/atom

Volume/atom

20.94

Å³

c/a Ratio

1.6307

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

49.171

GPa

G_VRH

23.079

GPa

Young's Modulus E

59.870

GPa

Poisson Ratio ν

0.297

Pugh Ratio K/G

2.131

Vickers Hardness Est.

2.178

GPa

Ductility

Brittle

Anisotropy

0.139

Lame λ

33.785

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Li · 0.400

Element Family

Alkali-AlkEarth

Solute Fraction

0.600

Interstitial Fraction

0.400

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.0729

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

20.187%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5709

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-66.203

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.345

Family

Li-rich Multi-Component

Matrix Element

Li · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1390

Homogeneous Poisson ν

0.2970

Debye Temperature

443.4

Sound Velocity

2,892.8

m/s

Homogeneity

0.2970

Related Tasks

Related computation task IDs (5)

aaacixda aaadrneo aaaeuper aaafapoo aaafjknc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7777

Reference Citation

The crystal structure and related material properties of Li2PrP2 were obtained from the Materials Project database (MP-ID: mp-7777, 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_Li2PrP2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.20061226
_cell_length_b   4.20061226
_cell_length_c   6.85004100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000405
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PrP2
_chemical_formula_sum   'Li2 Pr1 P2'
_cell_volume   104.67644756
_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  0.66666700  0.33333300  0.62435200  1.0
  Li  Li1  1  0.33333300  0.66666700  0.37564800  1.0
  Pr  Pr2  1  0.00000000  0.00000000  0.00000000  1.0
  P  P3  1  0.66666700  0.33333300  0.24542000  1.0
  P  P4  1  0.33333300  0.66666700  0.75458000  1.0

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