Li4V3Cu3(SbO8)2

High-Entropy Materials HEA

MP-ID: mp-771157 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

Li4V3Cu3(SbO8)2

MP-ID

mp-771157

Elements

Sites

Density

4.7580

g/cm³

Volume

303.89

Å³

Cell a

6.0582

Cell b

5.9277

Cell c

9.8163

α Angle

90.39

β Angle

87.00

γ Angle

120.29

Space Group

Point Group

Crystal System

Triclinic

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
9.02	9.8003	2.7	(0,0,1)
16.98	5.2226	16.2	(1,0,0)
17.07	5.1933	11.5	(1,-1,0)
17.33	5.1170	5.6	(0,1,0)
18.10	4.9002	52.5	(0,0,2)
18.80	4.7212	85.6	(1,0,1)
19.07	4.6531	98.2	(1,-1,1)
19.39	4.5788	89.6	(0,1,1)
19.61	4.5270	95.1	(1,-1,-1)
19.71	4.5045	95.6	(1,0,-1)
19.75	4.4943	100.0	(0,1,-1)
24.19	3.6788	45.4	(1,0,2)
24.56	3.6246	39.3	(1,-1,2)
24.87	3.5800	37.8	(0,1,2)
25.40	3.5064	24.0	(1,-1,-2)
25.45	3.4996	19.3	(0,1,-2)
25.62	3.4767	24.0	(1,0,-2)
29.53	3.0249	12.6	(2,-1,0)
29.99	2.9797	12.8	(1,1,0)
30.16	2.9633	12.9	(1,-2,0)
31.47	2.8428	54.1	(1,0,3)
31.59	2.8320	1.8	(1,-2,-1)
31.78	2.8154	1.2	(1,1,-1)
31.88	2.8075	34.8	(1,-1,3)

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Energy Properties

Formation Energy/atom

-1.97159

eV/atom

Energy/atom

-6.77911

eV/atom

Energy above Hull

0.0730

eV/atom

Uncorrected Energy

-6.2044

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

1.6203

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8791

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.019350

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

1.7053

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.651%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9758

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.331

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhiu aaadyvek

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771157

Reference Citation

The crystal structure and related material properties of Li4V3Cu3(SbO8)2 were obtained from the Materials Project database (MP-ID: mp-771157, 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_Li4V3Cu3(SbO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.05817978
_cell_length_b   5.92769524
_cell_length_c   9.81626354
_cell_angle_alpha   90.38818833
_cell_angle_beta   87.00460610
_cell_angle_gamma   120.29242096
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V3Cu3(SbO8)2
_chemical_formula_sum   'Li4 V3 Cu3 Sb2 O16'
_cell_volume   303.88678004
_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
  Li  Li0  1  0.33046300  0.65935100  0.91065900  1.0
  Li  Li1  1  0.98868500  0.99547900  0.99242200  1.0
  Li  Li2  1  0.00180900  0.99845900  0.47976700  1.0
  Li  Li3  1  0.69355600  0.35256800  0.40072000  1.0
  V  V4  1  0.65147200  0.82776700  0.22199500  1.0
  V  V5  1  0.82442100  0.65089800  0.72006600  1.0
  V  V6  1  0.81644300  0.15516600  0.71072900  1.0
  Cu  Cu7  1  0.17066900  0.82916400  0.20819500  1.0
  Cu  Cu8  1  0.17162700  0.34025700  0.20878600  1.0
  Cu  Cu9  1  0.33702400  0.16615100  0.70887800  1.0
  Sb  Sb10  1  0.33172700  0.67313400  0.48488800  1.0
  Sb  Sb11  1  0.65440100  0.32458800  0.99275600  1.0
  O  O12  1  0.15845500  0.83787500  0.59127500  1.0
  O  O13  1  0.05874300  0.53521100  0.34665400  1.0
  O  O14  1  0.35924400  0.68008400  0.11543200  1.0
  O  O15  1  0.98875400  0.99311400  0.29065400  1.0
  O  O16  1  0.98693800  0.98440500  0.79891000  1.0
  O  O17  1  0.13095800  0.33194000  0.59469800  1.0
  O  O18  1  0.53159900  0.98631900  0.35972200  1.0
  O  O19  1  0.52040200  0.54485900  0.36114000  1.0
  O  O20  1  0.30828000  0.14699700  0.08457100  1.0
  O  O21  1  0.65825500  0.82936200  0.60767800  1.0
  O  O22  1  0.52194900  0.47823000  0.84522100  1.0
  O  O23  1  0.54948600  0.03133800  0.84422000  1.0
  O  O24  1  0.68496000  0.35303300  0.61006000  1.0
  O  O25  1  0.80243100  0.65570100  0.08891100  1.0
  O  O26  1  0.95787000  0.48511200  0.83940600  1.0
  O  O27  1  0.80938000  0.15373800  0.08942500  1.0

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