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V2Cu3Pb(ClO4)2

High-Entropy Materials HEA

MP-ID: mp-642157 · Space group: Ibam (#72)

Basic Information

Formula
V2Cu3Pb(ClO4)2
MP-ID
mp-642157
Elements
5
Sites
32
Density
4.3885
g/cm³
Volume
528.70
ų
Cell a
8.8369
Å
Cell b
8.8369
Å
Cell c
8.8369
Å
α Angle
113.35
°
β Angle
109.71
°
γ Angle
105.45
°
Space Group
Ibam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic I
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
12.00 7.3743 25.0 (1,0,0)
16.56 5.3521 2.9 (1,1,-1)
17.43 5.0868 61.0 (1,-1,1)
18.27 4.8549 2.5 (1,-1,-1)
20.87 4.2571 2.2 (1,1,0)
21.40 4.1530 6.9 (1,0,1)
21.92 4.0550 73.3 (0,1,1)
24.14 3.6871 63.0 (2,0,0)
24.76 3.5959 12.0 (0,2,0)
25.36 3.5121 100.0 (0,0,2)
26.47 3.3670 26.0 (2,1,-1)
30.44 2.9363 1.2 (1,1,1)
32.00 2.7973 32.2 (2,1,0)
32.36 2.7667 83.3 (1,2,0)
32.59 2.7475 2.3 (2,0,1)
33.30 2.6909 54.2 (1,0,2)
33.49 2.6761 21.6 (2,2,-2)
33.53 2.6723 7.5 (0,2,1)
35.29 2.5434 10.5 (2,-2,2)
36.56 2.4581 13.3 (3,0,0)
37.03 2.4274 28.0 (2,-2,-2)
37.51 2.3979 5.7 (2,-1,2)
37.99 2.3683 6.1 (3,1,-1)
39.07 2.3057 11.6 (1,-2,-2)
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Energy Properties

Formation Energy/atom
-1.48942
eV/atom
Energy/atom
-6.33060
eV/atom
Energy above Hull
0.1737
eV/atom
Uncorrected Energy
-5.7746
eV/atom
Volume/atom
16.52
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.0004
μB
Mag. Ordering
FiM
Mag. Sites
6
Magnetization/Volume
0.003780
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3536
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
11.2538
J/mol·K
Ω Parameter
4.7639
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
39.857%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.7466
smaller = more stable mixing
VEC
5.563
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
1.450
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8410
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (3)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-642157
Reference Citation

The crystal structure and related material properties of V2Cu3Pb(ClO4)2 were obtained from the Materials Project database (MP-ID: mp-642157, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_V2Cu3Pb(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.83687720
_cell_length_b   8.83687720
_cell_length_c   8.83687720
_cell_angle_alpha   113.35014710
_cell_angle_beta   109.71169009
_cell_angle_gamma   105.44798527
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Cu3Pb(ClO4)2
_chemical_formula_sum   'V4 Cu6 Pb2 Cl4 O16'
_cell_volume   528.69774486
_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
  V  V0  1  0.81243200  0.06243200  0.25000000  1.0
  V  V1  1  0.81243200  0.56243200  0.75000000  1.0
  V  V2  1  0.18756800  0.93756800  0.75000000  1.0
  V  V3  1  0.18756800  0.43756800  0.25000000  1.0
  Cu  Cu4  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu5  1  0.44372900  0.74335000  0.70037900  1.0
  Cu  Cu6  1  0.55627100  0.25665000  0.29962100  1.0
  Cu  Cu7  1  0.95702900  0.75665000  0.20037900  1.0
  Cu  Cu8  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu9  1  0.04297100  0.24335000  0.79962100  1.0
  Pb  Pb10  1  0.50000000  0.75000000  0.25000000  1.0
  Pb  Pb11  1  0.50000000  0.25000000  0.75000000  1.0
  Cl  Cl12  1  0.74294000  0.08168900  0.66125100  1.0
  Cl  Cl13  1  0.42043800  0.58168900  0.83874900  1.0
  Cl  Cl14  1  0.25706000  0.91831100  0.33874900  1.0
  Cl  Cl15  1  0.57956200  0.41831100  0.16125100  1.0
  O  O16  1  0.39596100  0.62452000  0.44498400  1.0
  O  O17  1  0.81809100  0.03786900  0.04571100  1.0
  O  O18  1  0.81809100  0.77237900  0.78022100  1.0
  O  O19  1  0.60403900  0.37548000  0.55501600  1.0
  O  O20  1  0.17953600  0.45097700  0.05501600  1.0
  O  O21  1  0.18190900  0.96213100  0.95428900  1.0
  O  O22  1  0.60403900  0.04902300  0.22855900  1.0
  O  O23  1  0.99215800  0.53786900  0.71977900  1.0
  O  O24  1  0.17953600  0.12452000  0.72855900  1.0
  O  O25  1  0.00784200  0.72762100  0.54571100  1.0
  O  O26  1  0.82046400  0.54902300  0.94498400  1.0
  O  O27  1  0.82046400  0.87548000  0.27144100  1.0
  O  O28  1  0.99215800  0.27237900  0.45428900  1.0
  O  O29  1  0.39596100  0.95097700  0.77144100  1.0
  O  O30  1  0.18190900  0.22762100  0.21977900  1.0
  O  O31  1  0.00784200  0.46213100  0.28022100  1.0
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