Li2PrAs2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-7778 · Space group: P-3m1 (#164)

Materials Project API

Basic Information

Formula

Li2PrAs2

MP-ID

mp-7778

Elements

Sites

Density

4.4558

g/cm³

Volume

113.53

Å³

Cell a

4.3093

Cell b

4.3093

Cell c

7.0592

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
12.54	7.0592	50.7	(0,0,0,1)
23.84	3.7320	6.3	(1,0,-1,0)
27.03	3.2993	100.0	(1,0,-1,1)
34.99	2.5644	66.2	(1,0,-1,2)
38.25	2.3531	3.3	(0,0,0,3)
41.93	2.1546	39.0	(2,-1,-1,0)
43.94	2.0608	14.0	(2,-1,-1,1)
45.57	1.9905	26.4	(1,0,-1,3)
50.60	1.8040	17.6	(2,0,-2,1)
51.80	1.7648	6.0	(0,0,0,4)
55.72	1.6496	17.2	(2,0,-2,2)
57.79	1.5954	1.7	(1,0,-1,4)
58.04	1.5891	5.9	(2,-1,-1,3)
63.64	1.4621	3.2	(2,-2,0,3)
63.64	1.4621	6.4	(2,0,-2,3)
66.19	1.4118	1.0	(0,0,0,5)
67.74	1.3832	14.5	(3,-1,-2,1)
68.76	1.3653	15.3	(2,-1,-1,4)
71.44	1.3205	6.0	(1,0,-1,5)
72.11	1.3098	10.6	(3,-1,-2,2)
72.11	1.3098	5.3	(2,1,-3,2)
76.59	1.2440	6.5	(3,0,-3,0)
77.99	1.2251	2.6	(3,0,-3,1)
79.17	1.2098	10.3	(3,-1,-2,3)

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Energy Properties

Formation Energy/atom

-1.05414

eV/atom

Energy/atom

-13.77262

eV/atom

Energy above Hull

0.1040

eV/atom

Uncorrected Energy

-4.4578

eV/atom

Volume/atom

22.71

Å³

c/a Ratio

1.6381

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

Elastic data not available

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

0.000

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

0.0000

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.375%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5660

smaller = more stable mixing

VEC

2.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.319

Family

Li-rich Multi-Component

Matrix Element

Li · 0.400

Related Tasks

Related computation task IDs (3)

aaacepyg aaadsslh aaafasbb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-7778

Reference Citation

The crystal structure and related material properties of Li2PrAs2 were obtained from the Materials Project database (MP-ID: mp-7778, 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_Li2PrAs2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.30928810
_cell_length_b   4.30928810
_cell_length_c   7.05921400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000159
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PrAs2
_chemical_formula_sum   'Li2 Pr1 As2'
_cell_volume   113.52670507
_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  0.62354800  1.0
  Li  Li1  1  0.33333300  0.66666700  0.37645200  1.0
  Pr  Pr2  1  0.00000000  0.00000000  0.00000000  1.0
  As  As3  1  0.66666700  0.33333300  0.24553500  1.0
  As  As4  1  0.33333300  0.66666700  0.75446500  1.0

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