PrReTc3Ge2

High-Entropy Materials HEA

MP-ID: mp-3248079 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

PrReTc3Ge2

MP-ID

mp-3248079

Elements

Sites

Density

10.2926

g/cm³

Volume

123.65

Å³

Cell a

7.4932

Cell b

7.4932

Cell c

4.1301

α Angle

90.00

β Angle

90.00

γ Angle

147.78

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
12.29	7.1990	81.2	(1,-1,0)
21.52	4.1301	3.2	(0,0,1)
22.25	3.9953	7.1	(1,0,0)
24.73	3.5995	16.0	(2,-2,0)
24.85	3.5824	2.0	(1,-1,1)
28.40	3.1429	32.9	(2,-1,0)
31.15	2.8716	19.7	(1,0,1)
33.01	2.7136	39.6	(2,-2,1)
35.91	2.5011	100.0	(1,-2,1)
35.91	2.5011	100.0	(2,-1,1)
37.48	2.3997	6.4	(3,-3,0)
38.01	2.3674	12.2	(3,-2,0)
43.52	2.0793	62.9	(1,1,0)
43.62	2.0749	17.6	(3,-3,1)
43.84	2.0651	61.6	(0,0,2)
44.09	2.0539	93.8	(3,-2,1)
45.40	1.9976	6.3	(2,0,0)
45.71	1.9850	6.1	(1,-1,2)
49.44	1.8437	17.0	(4,-3,0)
49.70	1.8345	1.9	(1,0,2)
50.70	1.8005	4.7	(3,-1,0)
50.73	1.7997	6.3	(4,-4,0)
50.98	1.7912	4.6	(2,-2,2)
53.06	1.7258	11.9	(2,-1,2)

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Energy Properties

Formation Energy/atom

-0.43747

eV/atom

Energy/atom

-27.21640

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-27.2164

eV/atom

Volume/atom

17.66

Å³

c/a Ratio

0.5512

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

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

Tc · 0.429

Element Family

4d-TM

Solute Fraction

0.571

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2770

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.6173

J/mol·K

Ω Parameter

12.9905

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

13.696%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2863

smaller = more stable mixing

VEC

4.714

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

1.679

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9212

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahcuwd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3248079

Reference Citation

The crystal structure and related material properties of PrReTc3Ge2 were obtained from the Materials Project database (MP-ID: mp-3248079, 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_PrReTc3Ge2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.49323555
_cell_length_b   7.49323596
_cell_length_c   4.13010175
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   147.77904983
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrReTc3Ge2
_chemical_formula_sum   'Pr1 Re1 Tc3 Ge2'
_cell_volume   123.64540941
_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  0.00020293  0.99979707  0.00000000  1.0
  Re  Re1  1  0.30002895  0.69997005  0.00000000  1.0
  Tc  Tc2  1  0.69916074  0.30083826  0.00000000  1.0
  Tc  Tc3  1  0.80499799  0.19500201  0.50000000  1.0
  Tc  Tc4  1  0.19482044  0.80517956  0.50000000  1.0
  Ge  Ge5  1  0.59051441  0.40948459  0.50000000  1.0
  Ge  Ge6  1  0.41027355  0.58972545  0.50000000  1.0

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