Li2VFeO4

高熵材料 HEA

MP-ID: mp-867736 · Space group: I-4m2 (#119)

Materials Project API

Basic Information

Formula

Li2VFeO4

MP-ID

mp-867736

Elements

Sites

Density

4.1407

g/cm³

Volume

74.06

Å³

Cell a

5.2437

Cell b

5.2437

Cell c

5.2437

α Angle

133.72

β Angle

133.72

γ Angle

67.53

Space Group

I-4m2

Point Group

-42m

Crystal System

Tetragonal

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 18)

2θ	d (Å)	I	hkl
23.88	3.7263	100.0	(1,0,0)
37.11	2.4229	16.2	(1,1,0)
37.88	2.3751	16.0	(2,1,-1)
41.43	2.1796	30.3	(2,2,-2)
43.93	2.0609	53.1	(1,-1,1)
50.61	1.8034	22.4	(1,0,1)
57.38	1.6059	10.8	(3,2,-2)
59.37	1.5566	8.0	(2,1,0)
61.97	1.4975	30.4	(3,1,-1)
63.88	1.4573	14.4	(0,0,2)
69.23	1.3572	3.9	(2,-1,1)
72.72	1.3004	3.7	(3,3,-2)
74.98	1.2667	8.6	(3,2,-1)
76.24	1.2488	5.2	(2,0,1)
76.73	1.2421	1.8	(3,0,0)
79.04	1.2114	13.3	(2,2,0)
80.57	1.1922	1.0	(4,3,-3)
85.71	1.1335	4.2	(1,0,2)

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Energy Properties

Formation Energy/atom

-2.13287

eV/atom

Energy/atom

-7.27832

eV/atom

Energy above Hull

0.1123

eV/atom

Uncorrected Energy

-6.4403

eV/atom

Volume/atom

9.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9076

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.093270

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

1.2130

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.0849

J/mol·K

Ω Parameter

6.9079

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.083%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0769

smaller = more stable mixing

VEC

3.875

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.934

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8750

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzigh aaadyluv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-867736

Reference Citation

The crystal structure and related material properties of Li2VFeO4 were obtained from the Materials Project database (MP-ID: mp-867736, 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_Li2VFeO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.24372981
_cell_length_b   5.24372981
_cell_length_c   5.24372981
_cell_angle_alpha   133.71559459
_cell_angle_beta   133.71559459
_cell_angle_gamma   67.53256174
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li2VFeO4
_chemical_formula_sum   'Li2 V1 Fe1 O4'
_cell_volume   74.05630148
_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  0.25000000  0.75000000  0.50000000  1.0
  Li  Li1  1  0.50000000  0.50000000  0.00000000  1.0
  V  V2  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.75000000  0.25000000  0.50000000  1.0
  O  O4  1  0.51346500  0.01346500  0.50000000  1.0
  O  O5  1  0.23049700  0.23049700  0.00000000  1.0
  O  O6  1  0.98653500  0.48653500  0.50000000  1.0
  O  O7  1  0.76950300  0.76950300  0.00000000  1.0

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