Pr6NdGeI12

High-Entropy Materials HEA

MP-ID: mp-3292231 · Space group: R-3 (#148)

Materials Project API

Basic Information

Formula

Pr6NdGeI12

MP-ID

mp-3292231

Elements

Sites

Density

5.2637

g/cm³

Volume

815.55

Å³

Cell a

10.0088

Cell b

10.0088

Cell c

10.0088

α Angle

107.82

β Angle

107.82

γ Angle

107.82

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
10.34	8.5516	6.0	(1,0,0)
10.94	8.0882	23.1	(1,0,-1)
15.08	5.8762	6.7	(1,1,-1)
18.66	4.7540	6.9	(2,0,-1)
19.00	4.6697	2.0	(2,-1,-1)
20.77	4.2758	3.5	(2,0,0)
21.98	4.0441	2.1	(2,0,-2)
23.54	3.7801	5.2	(2,1,-1)
24.35	3.6559	13.0	(2,-1,-2)
24.35	3.6559	6.5	(2,1,-2)
24.74	3.5988	4.0	(1,1,1)
27.12	3.2880	12.5	(2,1,0)
28.30	3.1535	100.0	(3,0,-1)
28.30	3.1535	50.0	(1,-3,0)
28.99	3.0803	6.9	(3,0,-2)
29.21	3.0570	2.6	(3,-1,-2)
30.42	2.9381	1.7	(2,2,-2)
32.42	2.7615	5.1	(3,1,-2)
33.03	2.7120	6.9	(3,-2,-2)
33.82	2.6504	3.4	(2,1,1)
34.89	2.5713	6.9	(3,1,-3)
36.12	2.4868	1.5	(4,-1,-1)
37.40	2.4047	1.1	(3,1,0)
37.85	2.3770	1.8	(4,0,-2)

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Energy Properties

Formation Energy/atom

-1.55175

eV/atom

Energy/atom

-27.27265

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2727

eV/atom

Volume/atom

40.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9988

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001220

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

14.5535

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

14.354%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7189

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6977

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfieh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292231

Reference Citation

The crystal structure and related material properties of Pr6NdGeI12 were obtained from the Materials Project database (MP-ID: mp-3292231, 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_Pr6NdGeI12
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.00880038
_cell_length_b   10.00879971
_cell_length_c   10.00879998
_cell_angle_alpha   107.82237855
_cell_angle_beta   107.82237484
_cell_angle_gamma   107.82238254
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Pr6NdGeI12
_chemical_formula_sum   'Pr6 Nd1 Ge1 I12'
_cell_volume   815.55305388
_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  0.96370256  0.89275232  0.68251191  1.0
  Pr  Pr1  1  0.03629744  0.10724768  0.31748809  1.0
  Pr  Pr2  1  0.10724768  0.31748809  0.03629744  1.0
  Pr  Pr3  1  0.31748809  0.03629744  0.10724768  1.0
  Pr  Pr4  1  0.89275232  0.68251191  0.96370256  1.0
  Pr  Pr5  1  0.68251191  0.96370256  0.89275232  1.0
  Nd  Nd6  1  0.50000000  0.50000000  0.50000000  1.0
  Ge  Ge7  1  0.00000000  0.00000000  0.00000000  1.0
  I  I8  1  0.52494936  0.60582793  0.84323949  1.0
  I  I9  1  0.47505064  0.39417207  0.15676051  1.0
  I  I10  1  0.31145902  0.92166420  0.76816290  1.0
  I  I11  1  0.39417207  0.15676051  0.47505064  1.0
  I  I12  1  0.92166420  0.76816290  0.31145902  1.0
  I  I13  1  0.68854098  0.07833580  0.23183710  1.0
  I  I14  1  0.07833580  0.23183710  0.68854098  1.0
  I  I15  1  0.76816290  0.31145902  0.92166420  1.0
  I  I16  1  0.23183710  0.68854098  0.07833580  1.0
  I  I17  1  0.84323949  0.52494936  0.60582793  1.0
  I  I18  1  0.15676051  0.47505064  0.39417207  1.0
  I  I19  1  0.60582793  0.84323949  0.52494936  1.0

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