LaVCrO6

High-Entropy Materials HEA

MP-ID: mp-1040826 · Space group: P1 (#1)

Materials Project API

Basic Information

Formula

LaVCrO6

MP-ID

mp-1040826

Elements

Sites

Density

5.0332

g/cm³

Volume

111.46

Å³

Cell a

5.2984

Cell b

5.3873

Cell c

5.4178

α Angle

119.33

β Angle

119.13

γ Angle

90.43

Space Group

Point Group

Crystal System

Triclinic

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
19.97	4.4451	92.3	(0,1,0)
20.07	4.4239	94.7	(0,1,-1)
20.23	4.3889	100.0	(1,0,-1)
20.27	4.3802	96.4	(1,0,0)
32.84	2.7273	65.5	(1,-1,-1)
33.01	2.7134	62.5	(1,-1,1)
33.02	2.7125	64.9	(1,1,0)
33.09	2.7070	61.6	(1,1,-2)
33.26	2.6936	63.5	(0,2,-1)
33.84	2.6491	60.6	(2,0,-1)
38.32	2.3486	19.1	(0,1,1)
38.48	2.3393	19.9	(0,1,-2)
38.50	2.3384	17.6	(1,0,-2)
38.57	2.3345	14.8	(1,0,1)
39.08	2.3051	18.6	(1,-2,0)
39.21	2.2979	16.9	(1,-2,1)
39.33	2.2910	19.4	(1,2,-1)
39.41	2.2864	17.5	(1,2,-2)
39.47	2.2831	16.5	(2,-1,-1)
39.57	2.2778	16.3	(2,-1,0)
39.74	2.2683	17.7	(2,1,-1)
39.75	2.2678	15.3	(2,1,-2)
40.59	2.2225	13.1	(0,2,0)
40.79	2.2120	12.7	(0,2,-2)

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Energy Properties

Formation Energy/atom

-2.60281

eV/atom

Energy/atom

-8.53178

eV/atom

Energy above Hull

0.2295

eV/atom

Uncorrected Energy

-7.6628

eV/atom

Volume/atom

12.38

Å³

c/a Ratio

1.0225

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0004

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.017950

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

13.0045

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

51.669%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9436

smaller = more stable mixing

VEC

4.222

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.419

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7233

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaachfrx aaadvtki aaadysfl aaaeqcjk aaafbbup

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1040826

Reference Citation

The crystal structure and related material properties of LaVCrO6 were obtained from the Materials Project database (MP-ID: mp-1040826, 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_LaVCrO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.29842200
_cell_length_b   5.38732489
_cell_length_c   5.41779402
_cell_angle_alpha   119.32806589
_cell_angle_beta   119.13090523
_cell_angle_gamma   90.43165873
_symmetry_Int_Tables_number   1
_chemical_formula_structural   LaVCrO6
_chemical_formula_sum   'La1 V1 Cr1 O6'
_cell_volume   111.45941199
_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
  La  La0  1  0.27971000  0.77913600  0.03774900  1.0
  V  V1  1  0.02978000  0.03300400  0.55011300  1.0
  Cr  Cr2  1  0.52418300  0.52172900  0.53369000  1.0
  O  O3  1  0.24201600  0.75737200  0.54434800  1.0
  O  O4  1  0.27563500  0.22448300  0.49923800  1.0
  O  O5  1  0.71861000  0.77177300  0.47831000  1.0
  O  O6  1  0.77391800  0.73600600  0.98733600  1.0
  O  O7  1  0.23278900  0.26905100  0.00187800  1.0
  O  O8  1  0.76476800  0.24926800  0.46898400  1.0

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