Li2V3CrO8

高熵材料 HEA

MP-ID: mp-850187 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

Li2V3CrO8

MP-ID

mp-850187

Elements

Sites

Density

3.8972

g/cm³

Volume

147.72

Å³

Cell a

5.9788

Cell b

5.9788

Cell c

5.9788

α Angle

59.01

β Angle

59.01

γ Angle

59.01

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
18.04	4.9177	33.3	(1,1,1)
18.41	4.8205	100.0	(1,0,0)
35.14	2.5541	16.5	(2,2,1)
35.53	2.5264	33.4	(2,1,0)
35.73	2.5130	4.6	(1,1,-1)
35.73	2.5130	9.1	(1,-1,1)
36.54	2.4589	2.6	(2,2,2)
37.31	2.4103	2.5	(0,0,2)
37.31	2.4103	4.9	(2,0,0)
43.13	2.0976	80.1	(2,2,0)
46.63	1.9479	3.8	(3,2,2)
47.10	1.9294	2.5	(3,1,1)
47.57	1.9115	6.7	(2,0,-1)
56.66	1.6246	6.3	(3,3,1)
57.07	1.6139	12.1	(3,2,0)
57.34	1.6068	2.7	(0,0,3)
57.34	1.6068	5.4	(2,-1,2)
62.11	1.4944	24.5	(4,2,2)
63.15	1.4724	23.3	(2,0,-2)
65.13	1.4323	3.0	(4,3,2)
65.13	1.4323	1.5	(4,2,3)
65.63	1.4225	4.7	(4,2,1)
66.26	1.4105	2.7	(3,1,-1)
66.26	1.4105	1.4	(3,-1,1)

Get direct link

Energy Properties

Formation Energy/atom

-2.45617

eV/atom

Energy/atom

-8.19234

eV/atom

Energy above Hull

0.0345

eV/atom

Uncorrected Energy

-7.2927

eV/atom

Volume/atom

10.55

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.047390

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

2.4275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.170%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0209

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.751

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8053

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabypzr aaadxeuv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-850187

Reference Citation

The crystal structure and related material properties of Li2V3CrO8 were obtained from the Materials Project database (MP-ID: mp-850187, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Li2V3CrO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97879709
_cell_length_b   5.97879709
_cell_length_c   5.97879723
_cell_angle_alpha   59.01417358
_cell_angle_beta   59.01417358
_cell_angle_gamma   59.01417013
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2V3CrO8
_chemical_formula_sum   'Li2 V3 Cr1 O8'
_cell_volume   147.72355141
_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  0.87548500  0.87548500  0.87548500  1.0
  Li  Li1  1  0.12451500  0.12451500  0.12451500  1.0
  V  V2  1  0.00000000  0.50000000  0.50000000  1.0
  V  V3  1  0.50000000  0.00000000  0.50000000  1.0
  V  V4  1  0.50000000  0.50000000  0.00000000  1.0
  Cr  Cr5  1  0.50000000  0.50000000  0.50000000  1.0
  O  O6  1  0.73897500  0.73897500  0.73897500  1.0
  O  O7  1  0.74067800  0.74067800  0.28456200  1.0
  O  O8  1  0.74067800  0.28456200  0.74067800  1.0
  O  O9  1  0.28456200  0.74067800  0.74067800  1.0
  O  O10  1  0.71543800  0.25932200  0.25932200  1.0
  O  O11  1  0.25932200  0.71543800  0.25932200  1.0
  O  O12  1  0.25932200  0.25932200  0.71543800  1.0
  O  O13  1  0.26102500  0.26102500  0.26102500  1.0

Get direct link