Pr6YGeI12

High-Entropy Materials HEA

MP-ID: mp-3296348 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr6YGeI12

MP-ID

mp-3296348

Elements

Sites

Density

5.1680

g/cm³

Volume

812.86

Å³

Cell a

9.9773

Cell b

9.9773

Cell c

9.9773

α Angle

107.62

β Angle

107.62

γ Angle

107.62

Space Group

R-3

Point Group

-3

Crystal System

Trigonal

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
10.33	8.5674	6.3	(1,0,0)
10.99	8.0521	13.5	(1,0,-1)
15.10	5.8674	3.9	(1,1,-1)
18.71	4.7420	4.9	(2,0,-1)
19.09	4.6489	2.1	(2,-1,-1)
20.74	4.2837	1.4	(2,0,0)
22.08	4.0261	2.4	(2,0,-2)
23.52	3.7818	4.0	(2,1,-1)
24.43	3.6438	13.9	(2,1,-2)
24.60	3.6192	3.3	(1,1,1)
27.01	3.3011	6.3	(2,1,0)
28.33	3.1502	100.0	(3,0,-1)
29.10	3.0691	3.4	(3,0,-2)
29.35	3.0434	2.3	(3,-1,-2)
30.47	2.9337	3.0	(2,2,-2)
32.48	2.7565	4.2	(3,1,-2)
33.16	2.7016	3.2	(3,-2,-2)
33.64	2.6644	3.8	(2,1,1)
35.03	2.5613	2.2	(3,1,-3)
35.03	2.5613	1.2	(3,-1,-3)
36.21	2.4810	1.6	(4,-1,-1)
40.39	2.2333	37.1	(4,-1,-3)
40.60	2.2219	35.9	(3,2,-1)
47.77	1.9041	1.5	(3,1,-5)

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Energy Properties

Formation Energy/atom

-1.54424

eV/atom

Energy/atom

-26.80991

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.8099

eV/atom

Volume/atom

40.64

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9997

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001230

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

I · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9673

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0418

J/mol·K

Ω Parameter

14.3848

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.175%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7138

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.417

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfogq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296348

Reference Citation

The crystal structure and related material properties of Pr6YGeI12 were obtained from the Materials Project database (MP-ID: mp-3296348, 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_Pr6YGeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.97732689
_cell_length_b   9.97732780
_cell_length_c   9.97732771
_cell_angle_alpha   107.61571657
_cell_angle_beta   107.61570825
_cell_angle_gamma   107.61569996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6YGeI12
_chemical_formula_sum   'Pr6 Y1 Ge1 I12'
_cell_volume   812.86495171
_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
  Pr  Pr0  1  0.96542183  0.89444836  0.68373481  1.0
  Pr  Pr1  1  0.03457817  0.10555164  0.31626519  1.0
  Pr  Pr2  1  0.10555164  0.31626519  0.03457817  1.0
  Pr  Pr3  1  0.31626519  0.03457817  0.10555164  1.0
  Pr  Pr4  1  0.89444836  0.68373481  0.96542183  1.0
  Pr  Pr5  1  0.68373481  0.96542183  0.89444836  1.0
  Y  Y6  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.52423570  0.60204804  0.83321965  1.0
  I  I9  1  0.47576430  0.39795196  0.16678035  1.0
  I  I10  1  0.31238457  0.92115985  0.76723918  1.0
  I  I11  1  0.39795196  0.16678035  0.47576430  1.0
  I  I12  1  0.92115985  0.76723918  0.31238457  1.0
  I  I13  1  0.68761543  0.07884015  0.23276082  1.0
  I  I14  1  0.07884015  0.23276082  0.68761543  1.0
  I  I15  1  0.76723918  0.31238457  0.92115985  1.0
  I  I16  1  0.23276082  0.68761543  0.07884015  1.0
  I  I17  1  0.83321965  0.52423570  0.60204804  1.0
  I  I18  1  0.16678035  0.47576430  0.39795196  1.0
  I  I19  1  0.60204804  0.83321965  0.52423570  1.0

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