LiVO2

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1180456 · Space group: P6/mmm (#191)

Materials Project API

Basic Information

Formula

LiVO2

MP-ID

mp-1180456

Elements

Sites

Density

2.0784

g/cm³

Volume

71.81

Å³

Cell a

3.4281

Cell b

3.4281

Cell c

7.0560

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6/mmm

Point Group

6/mmm

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
12.55	7.0560	100.0	(0,0,0,1)
25.24	3.5280	3.7	(0,0,0,2)
30.10	2.9688	89.8	(1,0,-1,0)
30.10	2.9688	44.9	(1,-1,0,0)
32.73	2.7364	56.1	(1,0,-1,1)
38.27	2.3520	5.1	(0,0,0,3)
39.68	2.2716	5.3	(1,0,-1,2)
39.68	2.2716	2.6	(1,-1,0,2)
49.44	1.8436	13.7	(1,0,-1,3)
51.83	1.7640	7.9	(0,0,0,4)
53.46	1.7140	7.1	(1,1,-2,0)
53.46	1.7140	14.1	(2,-1,-1,0)
55.14	1.6656	3.6	(1,1,-2,1)
55.14	1.6656	7.2	(2,-1,-1,1)
60.01	1.5417	2.0	(2,-1,-1,2)
61.11	1.5165	17.5	(1,0,-1,4)
61.11	1.5165	8.7	(1,-1,0,4)
62.58	1.4844	8.0	(2,0,-2,0)
62.58	1.4844	4.0	(2,-2,0,0)
64.11	1.4526	4.3	(2,0,-2,1)
64.11	1.4526	2.2	(2,-2,0,1)
66.23	1.4112	1.1	(0,0,0,5)
67.63	1.3852	1.6	(1,1,-2,3)
67.63	1.3852	3.2	(2,-1,-1,3)

Get direct link

Energy Properties

Formation Energy/atom

-1.33202

eV/atom

Energy/atom

-6.55421

eV/atom

Energy above Hull

1.1618

eV/atom

Uncorrected Energy

-5.7857

eV/atom

Volume/atom

17.95

Å³

c/a Ratio

2.0583

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9117

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026620

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

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

1.6987

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.365%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0920

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.494

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaadazej

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1180456

Reference Citation

The crystal structure and related material properties of LiVO2 were obtained from the Materials Project database (MP-ID: mp-1180456, 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_LiVO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.42806356
_cell_length_b   3.42806356
_cell_length_c   7.05602800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999148
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LiVO2
_chemical_formula_sum   'Li1 V1 O2'
_cell_volume   71.81062314
_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  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.00000000  0.00000000  0.50000000  1.0
  O  O2  1  0.00000000  0.00000000  0.25384300  1.0
  O  O3  1  0.00000000  0.00000000  0.74615700  1.0

Get direct link