Li2PrGe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079867 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

Li2PrGe

MP-ID

mp-1079867

Elements

Sites

Density

4.6914

g/cm³

Volume

161.00

Å³

Cell a

4.3934

Cell b

4.3934

Cell c

9.6317

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

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
18.42	4.8159	9.0	(0,0,0,2)
25.17	3.5387	72.1	(1,0,-1,1)
25.17	3.5387	36.0	(1,-1,0,1)
29.93	2.9855	100.0	(1,0,-1,2)
36.62	2.4537	49.0	(1,0,-1,3)
37.35	2.4079	21.2	(0,0,0,4)
41.09	2.1967	53.5	(2,-1,-1,0)
45.38	1.9986	5.5	(2,-1,-1,2)
48.80	1.8663	18.0	(2,0,-2,1)
51.66	1.7693	14.3	(2,0,-2,2)
51.66	1.7693	7.2	(2,-2,0,2)
53.30	1.7186	12.8	(1,0,-1,5)
56.20	1.6366	14.2	(2,0,-2,3)
56.72	1.6228	37.4	(2,-1,-1,4)
62.83	1.4790	13.1	(1,0,-1,6)
65.64	1.4223	14.7	(3,-1,-2,1)
68.04	1.3779	18.6	(3,-1,-2,2)
69.44	1.3536	5.8	(2,0,-2,5)
71.95	1.3124	13.5	(3,-1,-2,3)
73.00	1.2961	2.1	(2,-1,-1,6)
73.14	1.2939	5.9	(1,0,-1,7)
74.87	1.2683	9.0	(3,0,-3,0)
77.86	1.2269	7.0	(2,0,-2,6)
77.89	1.2264	1.2	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.35136

eV/atom

Energy/atom

-3.66045

eV/atom

Energy above Hull

0.1497

eV/atom

Uncorrected Energy

-3.6605

eV/atom

Volume/atom

20.13

Å³

c/a Ratio

2.1923

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8517

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.011500

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2534

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.854%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4287

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-28.367

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.369

Family

Li-rich Multi-Component

Matrix Element

Li · 0.500

Related Tasks

Related computation task IDs (2)

aaadsqbo aaaeylas

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079867

Reference Citation

The crystal structure and related material properties of Li2PrGe were obtained from the Materials Project database (MP-ID: mp-1079867, 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_Li2PrGe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.39336191
_cell_length_b   4.39336191
_cell_length_c   9.63169800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999870
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2PrGe
_chemical_formula_sum   'Li4 Pr2 Ge2'
_cell_volume   161.00058565
_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  0.33333300  0.66666700  0.56434200  1.0
  Li  Li1  1  0.66666700  0.33333300  0.43565800  1.0
  Li  Li2  1  0.66666700  0.33333300  0.06434200  1.0
  Li  Li3  1  0.33333300  0.66666700  0.93565800  1.0
  Pr  Pr4  1  0.33333300  0.66666700  0.25000000  1.0
  Pr  Pr5  1  0.66666700  0.33333300  0.75000000  1.0
  Ge  Ge6  1  0.00000000  0.00000000  0.50000000  1.0
  Ge  Ge7  1  0.00000000  0.00000000  0.00000000  1.0

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