V2Cu3Pb(ClO4)2

高熵材料 HEA

MP-ID: mp-972470 · Space group: Ibam (#72)

Materials Project API

Basic Information

Formula

V2Cu3Pb(ClO4)2

MP-ID

mp-972470

Elements

Sites

Density

4.8181

g/cm³

Volume

481.55

Å³

Cell a

8.6284

Cell b

8.6284

Cell c

8.6284

α Angle

116.26

β Angle

113.95

γ Angle

98.71

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
12.51	7.0778	29.6	(0,1,0)
15.77	5.6201	8.4	(1,1,-1)
18.87	4.7023	1.9	(1,-1,1)
19.49	4.5554	28.7	(1,-1,-1)
20.83	4.2635	19.4	(1,1,0)
22.70	3.9167	78.6	(1,0,1)
24.69	3.6065	3.3	(2,0,0)
25.16	3.5389	37.6	(0,2,0)
25.71	3.4652	23.7	(1,2,-1)
27.26	3.2719	100.0	(0,0,2)
31.85	2.8101	6.0	(2,2,-2)
32.09	2.7896	83.2	(2,1,0)
32.37	2.7658	9.5	(1,2,0)
34.74	2.5820	21.5	(2,2,-1)
35.67	2.5169	1.7	(1,0,2)
36.10	2.4879	46.9	(0,1,2)
37.28	2.4122	17.2	(3,1,-1)
37.61	2.3916	32.5	(1,3,-1)
38.15	2.3593	12.7	(0,3,0)
38.28	2.3512	24.6	(2,-2,2)
39.57	2.2777	15.2	(2,-2,-2)
40.43	2.2313	9.9	(2,-1,2)
41.37	2.1826	2.1	(2,3,-2)
41.64	2.1690	5.1	(3,-1,1)

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Energy Properties

Formation Energy/atom

-1.56051

eV/atom

Energy/atom

-6.40168

eV/atom

Energy above Hull

0.1026

eV/atom

Uncorrected Energy

-5.8457

eV/atom

Volume/atom

15.05

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.9884

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012440

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 (2)

aaacdjxb aaadzyke

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-972470

Reference Citation

The crystal structure and related material properties of V2Cu3Pb(ClO4)2 were obtained from the Materials Project database (MP-ID: mp-972470, 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_V2Cu3Pb(ClO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.62840009
_cell_length_b   8.62840009
_cell_length_c   8.62840009
_cell_angle_alpha   116.26499246
_cell_angle_beta   113.95290696
_cell_angle_gamma   98.71334240
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V2Cu3Pb(ClO4)2
_chemical_formula_sum   'V4 Cu6 Pb2 Cl4 O16'
_cell_volume   481.55495805
_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  0.04713900  0.79713900  0.25000000  1.0
  V  V1  1  0.45286100  0.20286100  0.25000000  1.0
  V  V2  1  0.95286100  0.20286100  0.75000000  1.0
  V  V3  1  0.54713900  0.79713900  0.75000000  1.0
  Cu  Cu4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu6  1  0.67232500  0.92164400  0.24931900  1.0
  Cu  Cu7  1  0.32767500  0.07835600  0.75068100  1.0
  Cu  Cu8  1  0.82767500  0.57699400  0.74931900  1.0
  Cu  Cu9  1  0.17232500  0.42300600  0.25068100  1.0
  Pb  Pb10  1  0.75000000  0.50000000  0.25000000  1.0
  Pb  Pb11  1  0.25000000  0.50000000  0.75000000  1.0
  Cl  Cl12  1  0.41281200  0.59516800  0.18235600  1.0
  Cl  Cl13  1  0.58718800  0.40483200  0.81764400  1.0
  Cl  Cl14  1  0.08718800  0.76954300  0.68235600  1.0
  Cl  Cl15  1  0.91281200  0.23045700  0.31764400  1.0
  O  O16  1  0.52475300  0.99146700  0.73295000  1.0
  O  O17  1  0.74148300  0.00853300  0.53328600  1.0
  O  O18  1  0.97524700  0.20819700  0.96671400  1.0
  O  O19  1  0.75851700  0.79180300  0.76705000  1.0
  O  O20  1  0.47524700  0.00853300  0.26705000  1.0
  O  O21  1  0.25851700  0.99146700  0.46671400  1.0
  O  O22  1  0.02475300  0.79180300  0.03328600  1.0
  O  O23  1  0.24148300  0.20819700  0.23295000  1.0
  O  O24  1  0.45261900  0.18198000  0.04143100  1.0
  O  O25  1  0.85945100  0.81802000  0.27064000  1.0
  O  O26  1  0.04738100  0.58881200  0.22936000  1.0
  O  O27  1  0.64054900  0.41118800  0.45856900  1.0
  O  O28  1  0.54738100  0.81802000  0.95856900  1.0
  O  O29  1  0.14054900  0.18198000  0.72936000  1.0
  O  O30  1  0.95261900  0.41118800  0.77064000  1.0
  O  O31  1  0.35945100  0.58881200  0.54143100  1.0

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