LiPr4ZnSi6

High-Entropy Materials HEA

MP-ID: mp-3247971 · Space group: Fmm2 (#42)

Materials Project API

Basic Information

Formula

LiPr4ZnSi6

MP-ID

mp-3247971

Elements

Sites

Density

5.2731

g/cm³

Volume

253.34

Å³

Cell a

8.3285

Cell b

8.2290

Cell c

5.9670

α Angle

69.77

β Angle

67.99

γ Angle

42.24

Space Group

Fmm2

Point Group

mm2

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
12.43	7.1230	2.4	(1,1,0)
16.12	5.4987	4.9	(1,0,0)
20.58	4.3158	20.4	(1,0,1)
24.97	3.5667	27.0	(1,0,-1)
24.97	3.5667	27.0	(1,2,1)
25.00	3.5615	26.7	(2,2,0)
32.57	2.7494	100.0	(2,0,0)
32.57	2.7494	33.3	(2,2,2)
32.60	2.7470	66.8	(1,2,-1)
33.59	2.6683	1.3	(1,-1,1)
41.86	2.1579	22.8	(2,0,2)
43.95	2.0603	19.9	(0,2,2)
44.02	2.0572	39.6	(3,2,-1)
48.99	1.8593	4.6	(1,-2,-1)
49.06	1.8571	2.3	(2,2,-2)
49.06	1.8571	6.9	(4,2,0)
49.36	1.8463	12.9	(1,-2,1)
49.36	1.8463	4.3	(3,2,3)
49.38	1.8456	4.3	(0,2,-2)
49.38	1.8456	4.3	(4,2,2)
51.23	1.7834	7.8	(2,0,-2)
51.31	1.7808	3.9	(4,4,0)
55.77	1.6482	28.5	(3,0,-1)
55.85	1.6461	7.0	(3,4,-1)

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Energy Properties

Formation Energy/atom

-0.72887

eV/atom

Energy/atom

-15.85852

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.8585

eV/atom

Volume/atom

21.11

Å³

c/a Ratio

0.7165

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

Si · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1269

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.3693

J/mol·K

Ω Parameter

1.9800

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.274%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3846

smaller = more stable mixing

VEC

4.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.349

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8129

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcurz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3247971

Reference Citation

The crystal structure and related material properties of LiPr4ZnSi6 were obtained from the Materials Project database (MP-ID: mp-3247971, 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_LiPr4ZnSi6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.32846939
_cell_length_b   8.22897305
_cell_length_c   5.96700221
_cell_angle_alpha   69.77026388
_cell_angle_beta   67.98780498
_cell_angle_gamma   42.24195047
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiPr4ZnSi6
_chemical_formula_sum   'Li1 Pr4 Zn1 Si6'
_cell_volume   253.34369493
_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  0.33394613  0.33394613  0.66605387  1.0
  Pr  Pr1  1  0.24480202  0.75629350  0.24370650  1.0
  Pr  Pr2  1  0.75629350  0.24480202  0.75519798  1.0
  Pr  Pr3  1  0.74980994  0.74980994  0.75019006  1.0
  Pr  Pr4  1  0.24980994  0.24980994  0.25019006  1.0
  Zn  Zn5  1  0.66607776  0.66607776  0.33392224  1.0
  Si  Si6  1  0.66386711  0.16932712  0.33613289  1.0
  Si  Si7  1  0.83231799  0.33226328  0.16768201  1.0
  Si  Si8  1  0.33226328  0.83231799  0.66773672  1.0
  Si  Si9  1  0.16932712  0.66386711  0.83067288  1.0
  Si  Si10  1  0.83488973  0.83488973  0.16511027  1.0
  Si  Si11  1  0.16659546  0.16659546  0.83340454  1.0

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