Li4V5Cu3O16

高熵材料 HEA

MP-ID: mp-777917 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4V5Cu3O16

MP-ID

mp-777917

Elements

Sites

Density

4.1662

g/cm³

Volume

290.60

Å³

Cell a

5.8997

Cell b

5.8629

Cell c

9.6999

α Angle

89.99

β Angle

87.29

γ Angle

119.84

Space Group

Point Group

Crystal System

Monoclinic

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
9.13	9.6854	1.6	(0,0,1)
18.32	4.8427	100.0	(0,0,2)
19.19	4.6251	22.8	(1,0,1)
19.49	4.5547	24.5	(1,-1,1)
19.50	4.5531	24.2	(0,1,1)
19.93	4.4545	27.6	(1,-1,-1)
19.95	4.4514	27.6	(0,1,-1)
20.09	4.4208	32.4	(1,0,-1)
24.63	3.6151	13.2	(1,0,2)
25.04	3.5558	17.4	(1,-1,2)
25.05	3.5555	17.6	(0,1,2)
25.74	3.4612	4.9	(1,-1,-2)
25.75	3.4594	4.8	(0,1,-2)
26.03	3.4228	1.5	(1,0,-2)
31.31	2.8567	1.7	(2,-1,1)
31.33	2.8551	1.7	(1,1,1)
31.89	2.8060	1.5	(1,-2,-1)
31.90	2.8056	1.5	(1,-2,1)
31.97	2.7994	17.3	(1,0,3)
32.44	2.7599	6.8	(0,1,3)
32.44	2.7598	6.7	(1,-1,3)
33.27	2.6932	11.9	(1,-1,-3)
33.28	2.6921	12.0	(0,1,-3)
33.64	2.6644	18.8	(1,0,-3)

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Energy Properties

Formation Energy/atom

-2.05302

eV/atom

Energy/atom

-7.21445

eV/atom

Energy above Hull

0.1084

eV/atom

Uncorrected Energy

-6.5183

eV/atom

Volume/atom

10.38

Å³

c/a Ratio

1.6442

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013760

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1447

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5172

J/mol·K

Ω Parameter

4.2598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.051%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9993

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.411

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8257

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzkgv aaadzawd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-777917

Reference Citation

The crystal structure and related material properties of Li4V5Cu3O16 were obtained from the Materials Project database (MP-ID: mp-777917, 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_Li4V5Cu3O16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.89967107
_cell_length_b   5.86293363
_cell_length_c   9.69993924
_cell_angle_alpha   89.98687607
_cell_angle_beta   87.28719859
_cell_angle_gamma   119.83797407
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4V5Cu3O16
_chemical_formula_sum   'Li4 V5 Cu3 O16'
_cell_volume   290.60200434
_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  0.31978000  0.66046900  0.91209900  1.0
  Li  Li1  1  0.00460000  0.00251500  0.99056700  1.0
  Li  Li2  1  0.00163400  0.00062500  0.48187500  1.0
  Li  Li3  1  0.67974400  0.34006400  0.41268400  1.0
  V  V4  1  0.79922600  0.65102900  0.72482700  1.0
  V  V5  1  0.28196500  0.64104700  0.48865500  1.0
  V  V6  1  0.63580900  0.81787600  0.24225400  1.0
  V  V7  1  0.67813300  0.33905700  0.99962300  1.0
  V  V8  1  0.80110900  0.14929700  0.72415000  1.0
  Cu  Cu9  1  0.16439000  0.82705400  0.19780100  1.0
  Cu  Cu10  1  0.16408900  0.33745700  0.19788100  1.0
  Cu  Cu11  1  0.33994100  0.16884700  0.70524900  1.0
  O  O12  1  0.16075100  0.81738800  0.58524000  1.0
  O  O13  1  0.05419700  0.52717000  0.35840000  1.0
  O  O14  1  0.37276300  0.68659600  0.11636100  1.0
  O  O15  1  0.98080300  0.99023700  0.28463100  1.0
  O  O16  1  0.00051200  0.99987500  0.79957900  1.0
  O  O17  1  0.15916900  0.34323600  0.58590600  1.0
  O  O18  1  0.51738000  0.97463400  0.35570800  1.0
  O  O19  1  0.51632100  0.54207600  0.35569100  1.0
  O  O20  1  0.35221500  0.17566600  0.07361800  1.0
  O  O21  1  0.67866300  0.83897600  0.60585800  1.0
  O  O22  1  0.53282500  0.50288200  0.84799200  1.0
  O  O23  1  0.53437800  0.03055600  0.84744100  1.0
  O  O24  1  0.68533600  0.34301400  0.60919600  1.0
  O  O25  1  0.81312100  0.64451200  0.08402700  1.0
  O  O26  1  0.95753300  0.47929800  0.83662100  1.0
  O  O27  1  0.81361300  0.16885100  0.08390800  1.0

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