PrVGe3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-978084 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

PrVGe3

MP-ID

mp-978084

Elements

Sites

Density

7.0028

g/cm³

Volume

194.33

Å³

Cell a

6.2343

Cell b

6.2342

Cell c

5.7736

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
16.42	5.3991	3.5	(1,0,-1,0)
16.42	5.3990	3.5	(0,1,-1,0)
16.42	5.3990	3.5	(1,-1,0,0)
22.55	3.9435	1.5	(1,0,-1,-1)
22.55	3.9435	1.5	(1,0,-1,1)
22.55	3.9435	2.9	(0,1,-1,1)
22.55	3.9435	2.9	(1,-1,0,1)
28.64	3.1172	23.3	(1,1,-2,0)
28.64	3.1172	23.3	(2,-1,-1,0)
28.64	3.1171	23.3	(1,-2,1,0)
30.98	2.8868	95.6	(0,0,0,2)
33.19	2.6996	11.6	(2,0,-2,0)
33.19	2.6995	11.6	(0,2,-2,0)
33.19	2.6995	11.6	(2,-2,0,0)
35.25	2.5458	23.1	(1,0,-1,2)
35.26	2.5457	23.1	(0,1,-1,2)
35.26	2.5457	23.1	(1,-1,0,2)
36.75	2.4454	50.0	(2,0,-2,-1)
36.75	2.4454	50.0	(2,0,-2,1)
36.75	2.4454	50.0	(0,2,-2,-1)
36.75	2.4454	50.0	(0,2,-2,1)
36.75	2.4454	100.0	(2,-2,0,1)
42.69	2.1180	1.4	(1,1,-2,2)
42.69	2.1180	1.4	(2,-1,-1,2)

Get direct link

Energy Properties

Formation Energy/atom

-0.50277

eV/atom

Energy/atom

-6.05246

eV/atom

Energy above Hull

0.0136

eV/atom

Uncorrected Energy

-17.6011

eV/atom

Volume/atom

19.43

Å³

c/a Ratio

0.9261

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

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

6.8072

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

16.831%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3468

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.631

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.525

Family

Ge-rich Multi-Component

Matrix Element

Ge · 0.600

Related Tasks

Related computation task IDs (5)

aaadndhr aaadsrug aaaektjs aaaerkpp aaafxdin

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-978084

Reference Citation

The crystal structure and related material properties of PrVGe3 were obtained from the Materials Project database (MP-ID: mp-978084, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_PrVGe3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.23430393
_cell_length_b   6.23420814
_cell_length_c   5.77359175
_cell_angle_alpha   90.00000051
_cell_angle_beta   90.00000219
_cell_angle_gamma   119.99943032
_symmetry_Int_Tables_number   1
_chemical_formula_structural   PrVGe3
_chemical_formula_sum   'Pr2 V2 Ge6'
_cell_volume   194.33385470
_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  0.66666899  0.33333866  0.24998810  1.0
  Pr  Pr1  1  0.33333065  0.66666075  0.75001090  1.0
  V  V2  1  -0.00000018  -0.00000001  -0.00000009  1.0
  V  V3  1  -0.00000004  0.00000000  0.49999930  1.0
  Ge  Ge4  1  0.19713853  0.39427971  0.25002741  1.0
  Ge  Ge5  1  0.19714757  0.80285714  0.25002765  1.0
  Ge  Ge6  1  0.60571121  0.80285944  0.25002779  1.0
  Ge  Ge7  1  0.39428858  0.19714046  0.74997147  1.0
  Ge  Ge8  1  0.80285205  0.19714240  0.74997162  1.0
  Ge  Ge9  1  0.80286164  0.60572046  0.74997185  1.0

Get direct link