PrFeGe2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978101 · Space group: Cmcm (#63)

Materials Project API

Basic Information

Formula

PrFeGe2

MP-ID

mp-978101

Elements

Sites

Density

7.3279

g/cm³

Volume

155.01

Å³

Cell a

8.5124

Cell b

8.5124

Cell c

4.3472

α Angle

90.00

β Angle

90.00

γ Angle

150.52

Space Group

Cmcm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

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
10.75	8.2323	3.1	(1,-1,0)
23.14	3.8441	6.7	(1,-1,1)
26.21	3.4001	4.0	(2,-1,0)
29.62	3.0164	18.8	(1,0,1)
29.89	2.9889	3.3	(2,-2,1)
32.63	2.7441	9.0	(3,-3,0)
33.46	2.6782	100.0	(2,-1,1)
34.21	2.6214	35.2	(3,-2,0)
38.81	2.3205	27.3	(3,-3,1)
40.17	2.2449	2.6	(3,-2,1)
41.55	2.1736	29.4	(0,0,2)
41.70	2.1658	29.1	(1,1,0)
43.80	2.0670	1.1	(4,-3,0)
48.23	1.8869	2.1	(2,0,1)
48.78	1.8667	1.7	(4,-3,1)
48.97	1.8601	9.5	(4,-4,1)
49.79	1.8314	1.5	(2,-1,2)
52.15	1.7538	1.3	(3,-1,1)
53.80	1.7038	4.4	(3,-3,2)
53.93	1.7001	4.4	(4,-2,0)
54.45	1.6853	10.0	(5,-4,0)
54.87	1.6732	17.7	(3,-2,2)
58.28	1.5833	16.2	(4,-2,1)
58.76	1.5713	5.7	(5,-4,1)

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Energy Properties

Formation Energy/atom

-0.49211

eV/atom

Energy/atom

-6.12000

eV/atom

Energy above Hull

0.0458

eV/atom

Uncorrected Energy

-6.1200

eV/atom

Volume/atom

19.38

Å³

c/a Ratio

0.5107

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7284

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017600

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ge · 0.500

Element Family

PostTransition-Noble

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

2.7692

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.424%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3626

smaller = more stable mixing

VEC

4.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

4.247

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.398

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.500

Related Tasks

Related computation task IDs (5)

aaadnaoj aaadsswn aaadxiff aaaermix aaafcptr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978101

Reference Citation

The crystal structure and related material properties of PrFeGe2 were obtained from the Materials Project database (MP-ID: mp-978101, 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_PrFeGe2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.51237466
_cell_length_b   8.51237466
_cell_length_c   4.34717400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   150.52071559
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrFeGe2
_chemical_formula_sum   'Pr2 Fe2 Ge4'
_cell_volume   155.01354764
_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
  Pr  Pr0  1  0.10584200  0.89415800  0.25000000  1.0
  Pr  Pr1  1  0.89415800  0.10584200  0.75000000  1.0
  Fe  Fe2  1  0.31285000  0.68715000  0.25000000  1.0
  Fe  Fe3  1  0.68715000  0.31285000  0.75000000  1.0
  Ge  Ge4  1  0.54606600  0.45393400  0.75000000  1.0
  Ge  Ge5  1  0.74831100  0.25168900  0.25000000  1.0
  Ge  Ge6  1  0.45393400  0.54606600  0.25000000  1.0
  Ge  Ge7  1  0.25168900  0.74831100  0.75000000  1.0

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