V(CuPd3)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3200767 · Space group: Fmmm (#69)

Materials Project API

Basic Information

Formula

V(CuPd3)2

MP-ID

mp-3200767

Elements

Sites

Density

10.7871

g/cm³

Volume

125.70

Å³

Cell a

6.1844

Cell b

6.1844

Cell c

5.7756

α Angle

96.28

β Angle

96.28

γ Angle

142.73

Space Group

Fmmm

Point Group

mmm

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
16.33	5.4269	2.2	(0,0,1)
33.01	2.7135	10.5	(0,0,2)
33.29	2.6917	4.0	(2,-1,-1)
33.29	2.6917	12.0	(2,-1,0)
40.95	2.2037	100.0	(2,-1,-2)
40.95	2.2037	100.0	(2,-1,1)
45.92	1.9762	37.0	(1,1,-1)
46.49	1.9534	35.5	(3,-3,0)
50.45	1.8090	24.1	(0,0,3)
57.71	1.5975	2.2	(1,1,-3)
57.71	1.5975	2.2	(1,1,1)
58.19	1.5853	4.2	(3,-3,2)
67.41	1.3893	11.2	(4,-2,-1)
67.41	1.3893	11.2	(2,-4,1)
69.41	1.3540	4.2	(2,-1,-4)
69.41	1.3540	4.2	(2,-1,3)
70.58	1.3344	8.5	(1,1,-4)
70.58	1.3344	8.5	(1,1,2)
71.02	1.3273	16.5	(3,-3,3)
76.87	1.2402	1.2	(3,0,-2)
77.13	1.2366	1.9	(4,-2,-3)
77.13	1.2366	1.9	(4,-2,1)
81.58	1.1801	12.6	(3,0,-3)
81.58	1.1801	12.6	(3,0,0)

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Energy Properties

Formation Energy/atom

-0.18994

eV/atom

Energy/atom

-19.47281

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.4728

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

0.9339

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0004

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

Pd · 0.667

Element Family

4d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8487

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.0560

J/mol·K

Ω Parameter

0.6589

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.734%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1980

smaller = more stable mixing

VEC

9.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-18.879

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7725

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.632

Family

Pd-rich Multi-Component

Matrix Element

Pd · 0.667

Related Tasks

Related computation task IDs (1)

aaahacwl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3200767

Reference Citation

The crystal structure and related material properties of V(CuPd3)2 were obtained from the Materials Project database (MP-ID: mp-3200767, 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_V(CuPd3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.18442739
_cell_length_b   6.18442694
_cell_length_c   5.77555975
_cell_angle_alpha   96.27718352
_cell_angle_beta   96.27718650
_cell_angle_gamma   142.72902470
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V(CuPd3)2
_chemical_formula_sum   'V1 Cu2 Pd6'
_cell_volume   125.69828139
_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
  V  V0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.66885126  0.33114974  1.00000000  1.0
  Cu  Cu2  1  0.33114974  0.66885126  0.00000000  1.0
  Pd  Pd3  1  0.65349436  0.65349436  0.30698471  1.0
  Pd  Pd4  1  0.32050716  0.99240785  0.31291502  1.0
  Pd  Pd5  1  0.99240785  0.32050716  0.31291502  1.0
  Pd  Pd6  1  0.67949284  0.00759215  0.68708498  1.0
  Pd  Pd7  1  0.00759215  0.67949284  0.68708498  1.0
  Pd  Pd8  1  0.34650664  0.34650664  0.69301529  1.0

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