Li2V3CuO8

高熵材料 HEA

MP-ID: mp-850894 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2V3CuO8

MP-ID

mp-850894

Elements

Sites

Density

4.0028

g/cm³

Volume

148.62

Å³

Cell a

5.9786

Cell b

5.9786

Cell c

5.9786

α Angle

59.28

β Angle

59.28

γ Angle

59.28

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

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
18.07	4.9080	27.3	(1,1,1)
18.34	4.8368	100.0	(1,0,0)
21.13	4.2039	1.2	(1,1,0)
30.23	2.9566	1.8	(1,0,-1)
35.15	2.5528	16.7	(2,2,1)
35.44	2.5326	39.2	(2,1,0)
35.59	2.5226	7.5	(1,1,-1)
36.62	2.4540	3.7	(2,2,2)
37.18	2.4184	6.0	(2,0,0)
37.18	2.4184	3.0	(0,0,2)
43.03	2.1020	73.5	(2,2,0)
46.68	1.9457	5.9	(3,2,2)
47.37	1.9190	2.9	(2,-1,0)
47.37	1.9190	5.8	(2,0,-1)
56.63	1.6253	3.7	(3,1,3)
56.63	1.6253	1.9	(3,3,1)
56.93	1.6174	3.8	(3,0,2)
56.93	1.6174	7.7	(3,2,0)
57.13	1.6123	4.4	(2,-1,2)
57.13	1.6123	5.1	(3,0,0)
62.11	1.4945	21.5	(4,2,2)
62.87	1.4783	7.4	(2,-2,0)
62.87	1.4783	14.9	(2,0,-2)
65.17	1.4315	4.4	(4,3,2)

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Energy Properties

Formation Energy/atom

-2.21300

eV/atom

Energy/atom

-7.55247

eV/atom

Energy above Hull

0.0926

eV/atom

Uncorrected Energy

-6.7956

eV/atom

Volume/atom

10.62

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0034

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026940

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

1.1164

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.2815

J/mol·K

Ω Parameter

3.7176

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0073

smaller = more stable mixing

VEC

4.286

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.650

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzmpi aaadxgsv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850894

Reference Citation

The crystal structure and related material properties of Li2V3CuO8 were obtained from the Materials Project database (MP-ID: mp-850894, 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_Li2V3CuO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97858048
_cell_length_b   5.97858048
_cell_length_c   5.97858056
_cell_angle_alpha   59.27737793
_cell_angle_beta   59.27737793
_cell_angle_gamma   59.27738434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3CuO8
_chemical_formula_sum   'Li2 V3 Cu1 O8'
_cell_volume   148.61850573
_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  0.87581100  0.87581100  0.87581100  1.0
  Li  Li1  1  0.12418900  0.12418900  0.12418900  1.0
  V  V2  1  0.50000000  0.50000000  0.00000000  1.0
  V  V3  1  0.00000000  0.50000000  0.50000000  1.0
  V  V4  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.73941100  0.73941100  0.73941100  1.0
  O  O7  1  0.74884500  0.28743800  0.74884500  1.0
  O  O8  1  0.28743800  0.74884500  0.74884500  1.0
  O  O9  1  0.74884500  0.74884500  0.28743800  1.0
  O  O10  1  0.25115500  0.25115500  0.71256200  1.0
  O  O11  1  0.71256200  0.25115500  0.25115500  1.0
  O  O12  1  0.25115500  0.71256200  0.25115500  1.0
  O  O13  1  0.26058900  0.26058900  0.26058900  1.0

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