V2Cu3Pb(ClO4)2

高熵材料 HEA

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

Materials Project API

Basic Information

Formula

V2Cu3Pb(ClO4)2

MP-ID

mp-642157

Elements

Sites

Density

4.3885

g/cm³

Volume

528.70

Å³

Cell a

8.8369

Cell b

8.8369

Cell c

8.8369

α Angle

113.35

β Angle

109.71

γ Angle

105.45

Space Group

Ibam

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
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

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0004

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.003780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

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

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaacazjx aaadvwsq aaaefjgv

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

3D Crystal Structure Rendering

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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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