PrFeGe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1069147 · Space group: I4mm (#107)

Materials Project API

Basic Information

Formula

PrFeGe3

MP-ID

mp-1069147

Elements

Sites

Density

7.4761

g/cm³

Volume

92.10

Å³

Cell a

5.8269

Cell b

5.8269

Cell c

5.8269

α Angle

136.64

β Angle

136.64

γ Angle

63.00

Space Group

I4mm

Point Group

4mm

Crystal System

Tetragonal

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
22.51	3.9507	6.8	(1,0,0)
29.34	3.0445	12.1	(0,0,1)
34.15	2.6253	33.6	(2,1,-1)
34.55	2.5959	100.0	(1,1,0)
36.16	2.4841	17.9	(2,2,-2)
41.97	2.1528	52.3	(1,-1,1)
47.22	1.9247	9.5	(2,2,-1)
48.14	1.8904	1.8	(1,0,1)
50.59	1.8044	11.0	(3,2,-2)
55.18	1.6647	16.5	(2,1,0)
56.57	1.6269	19.4	(3,1,-1)
60.85	1.5223	17.0	(0,0,2)
64.00	1.4548	14.4	(3,3,-2)
67.76	1.3829	9.0	(3,2,-1)
68.97	1.3616	2.0	(1,-1,2)
69.76	1.3481	4.1	(4,3,-3)
71.66	1.3169	3.7	(3,0,0)
71.90	1.3131	23.4	(2,0,1)
71.93	1.3126	1.0	(4,2,-2)
72.88	1.2980	9.0	(2,2,0)
80.43	1.1940	3.7	(3,1,0)
82.99	1.1635	2.6	(4,1,-1)
84.86	1.1426	4.9	(4,3,-2)
86.67	1.1234	4.5	(2,1,1)

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Energy Properties

Formation Energy/atom

-0.48948

eV/atom

Energy/atom

-5.91640

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-17.4819

eV/atom

Volume/atom

18.42

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0001

μB

Mag. Ordering

Unknown

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

Ge · 0.600

Element Family

PostTransition-Noble

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

2.5787

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

17.422%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3412

smaller = more stable mixing

VEC

4.600

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.077

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.494

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.600

Related Tasks

Related computation task IDs (5)

aaacivtc aaadsypa aaaembbs aaaeullz aaafijxa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1069147

Reference Citation

The crystal structure and related material properties of PrFeGe3 were obtained from the Materials Project database (MP-ID: mp-1069147, 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_PrFeGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82691398
_cell_length_b   5.82691398
_cell_length_c   5.82691398
_cell_angle_alpha   136.63522546
_cell_angle_beta   136.63522546
_cell_angle_gamma   62.99978067
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrFeGe3
_chemical_formula_sum   'Pr1 Fe1 Ge3'
_cell_volume   92.10423563
_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  0.99809426  0.99809426  -0.00000000  1.0
  Fe  Fe1  1  0.66497322  0.66497322  0.00000000  1.0
  Ge  Ge2  1  0.43870388  0.43870388  0.00000000  1.0
  Ge  Ge3  1  0.25461482  0.75461482  0.50000000  1.0
  Ge  Ge4  1  0.75461482  0.25461482  0.50000000  1.0

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