Li2Pr2Si2Pb

High-Entropy Materials HEA

MP-ID: mp-3246402 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

Li2Pr2Si2Pb

MP-ID

mp-3246402

Elements

Sites

Density

6.0796

g/cm³

Volume

305.40

Å³

Cell a

9.8658

Cell b

9.8658

Cell c

6.9396

α Angle

90.00

β Angle

90.00

γ Angle

153.12

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
9.22	9.5956	13.0	(1,-1,0)
18.49	4.7978	4.8	(2,-2,0)
19.90	4.4607	36.5	(1,0,0)
22.53	3.9465	1.6	(2,-2,1)
23.71	3.7524	21.9	(1,0,1)
23.87	3.7273	9.8	(1,-2,0)
23.87	3.7273	9.8	(2,-1,0)
25.67	3.4698	51.6	(0,0,2)
27.16	3.2837	5.2	(2,-1,1)
27.33	3.2630	8.4	(1,-1,2)
30.37	2.9435	11.2	(3,-2,0)
30.78	2.9048	48.2	(3,-3,1)
31.83	2.8116	1.9	(2,-2,2)
32.70	2.7388	47.6	(1,0,2)
33.06	2.7098	100.0	(3,-2,1)
35.34	2.5397	10.3	(2,-1,2)
37.49	2.3989	1.5	(4,-4,0)
39.29	2.2932	26.3	(1,1,0)
39.76	2.2673	10.7	(4,-4,1)
40.17	2.2446	10.7	(3,-2,2)
40.44	2.2303	1.1	(2,0,0)
43.43	2.0837	2.4	(2,-2,3)
43.75	2.0690	1.1	(3,-1,0)
44.10	2.0535	3.5	(1,0,3)

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Energy Properties

Formation Energy/atom

-0.70529

eV/atom

Energy/atom

-20.33585

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.3359

eV/atom

Volume/atom

21.81

Å³

c/a Ratio

0.7034

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 · 0.286

Element Family

Alkali-AlkEarth

Solute Fraction

0.714

Interstitial Fraction

0.286

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3518

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.2387

J/mol·K

Ω Parameter

0.9401

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.456%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5099

smaller = more stable mixing

VEC

2.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-12.464

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9751

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcsjq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3246402

Reference Citation

The crystal structure and related material properties of Li2Pr2Si2Pb were obtained from the Materials Project database (MP-ID: mp-3246402, 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_Li2Pr2Si2Pb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.86576336
_cell_length_b   9.86576354
_cell_length_c   6.93962303
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   153.11908283
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2Pr2Si2Pb
_chemical_formula_sum   'Li4 Pr4 Si4 Pb2'
_cell_volume   305.39924710
_cell_formula_units_Z   2
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  0.81747189  0.18252811  0.55630059  1.0
  Li  Li1  1  0.18252811  0.81747189  0.44369941  1.0
  Li  Li2  1  0.18252811  0.81747189  0.05630059  1.0
  Li  Li3  1  0.81747189  0.18252811  0.94369941  1.0
  Pr  Pr4  1  0.54783798  0.45216202  0.25000000  1.0
  Pr  Pr5  1  0.45216202  0.54783798  0.75000000  1.0
  Pr  Pr6  1  0.34921566  0.65078434  0.25000000  1.0
  Pr  Pr7  1  0.65078434  0.34921566  0.75000000  1.0
  Si  Si8  1  0.94428215  0.05571785  0.07683833  1.0
  Si  Si9  1  0.05571785  0.94428215  0.92316167  1.0
  Si  Si10  1  0.05571785  0.94428215  0.57683833  1.0
  Si  Si11  1  0.94428215  0.05571785  0.42316167  1.0
  Pb  Pb12  1  0.71942515  0.28057485  0.25000000  1.0
  Pb  Pb13  1  0.28057485  0.71942515  0.75000000  1.0

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