LaVFeO6

High-Entropy Materials HEA

MP-ID: mp-1043966 · Space group: Pc (#7)

Materials Project API

Basic Information

Formula

LaVFeO6

MP-ID

mp-1043966

Elements

Sites

Density

4.8862

g/cm³

Volume

232.24

Å³

Cell a

5.6051

Cell b

5.4070

Cell c

9.3744

α Angle

54.83

β Angle

90.00

γ Angle

90.00

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
15.81	5.6051	5.2	(1,0,0)
19.62	4.5240	100.0	(1,0,1)
20.09	4.4199	55.2	(0,1,0)
20.11	4.4160	52.6	(0,1,2)
22.85	3.8915	1.1	(1,1,1)
25.67	3.4707	6.0	(1,1,0)
25.68	3.4687	5.9	(1,1,2)
28.21	3.1631	7.7	(1,0,2)
31.93	2.8025	29.5	(2,0,0)
32.79	2.7312	68.9	(1,1,-1)
32.81	2.7293	68.9	(1,1,3)
33.14	2.7035	35.6	(0,2,2)
34.06	2.6320	9.7	(2,0,1)
36.10	2.4882	13.7	(2,1,1)
36.91	2.4350	1.4	(1,2,2)
38.02	2.3669	14.6	(2,1,0)
38.03	2.3662	12.3	(2,1,2)
38.74	2.3244	17.7	(1,0,3)
38.79	2.3213	17.1	(1,2,1)
38.81	2.3201	17.5	(1,2,3)
38.98	2.3105	9.1	(0,1,-2)
39.01	2.3088	10.0	(0,1,4)
39.85	2.2620	8.9	(2,0,2)
40.83	2.2100	6.1	(0,2,0)

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Energy Properties

Formation Energy/atom

-2.37555

eV/atom

Energy/atom

-8.17307

eV/atom

Energy above Hull

0.2484

eV/atom

Uncorrected Energy

-7.2755

eV/atom

Volume/atom

12.90

Å³

c/a Ratio

1.6725

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

8.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.034450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0027

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.3366

J/mol·K

Ω Parameter

17.3947

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.605%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9224

smaller = more stable mixing

VEC

4.444

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.294

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachkjh aaadwxyt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043966

Reference Citation

The crystal structure and related material properties of LaVFeO6 were obtained from the Materials Project database (MP-ID: mp-1043966, 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_LaVFeO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.60505800
_cell_length_b   5.40698100
_cell_length_c   9.37437403
_cell_angle_alpha   54.83034775
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVFeO6
_chemical_formula_sum   'La2 V2 Fe2 O12'
_cell_volume   232.24078132
_cell_formula_units_Z   2
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
  La  La0  1  0.19828500  0.74544000  0.24911700  1.0
  La  La1  1  0.80171500  0.74544000  0.74911700  1.0
  V  V2  1  0.71878400  0.50373000  0.49713400  1.0
  V  V3  1  0.28121600  0.50373000  0.99713400  1.0
  Fe  Fe4  1  0.74266600  0.99661100  0.99920800  1.0
  Fe  Fe5  1  0.25733400  0.99661100  0.49920800  1.0
  O  O6  1  0.23762000  0.77126400  0.75806400  1.0
  O  O7  1  0.01231200  0.25405900  0.98902600  1.0
  O  O8  1  0.01304700  0.71272500  0.51516600  1.0
  O  O9  1  0.98695300  0.71272500  0.01516600  1.0
  O  O10  1  0.98768800  0.25405900  0.48902600  1.0
  O  O11  1  0.76238000  0.77126400  0.25806400  1.0
  O  O12  1  0.75227800  0.20950700  0.74225100  1.0
  O  O13  1  0.53645000  0.74330400  0.52585400  1.0
  O  O14  1  0.51256400  0.30277800  0.97436800  1.0
  O  O15  1  0.48743600  0.30277800  0.47436800  1.0
  O  O16  1  0.46355000  0.74330400  0.02585400  1.0
  O  O17  1  0.24772200  0.20950700  0.24225100  1.0

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