Ba2NbVO6

High-Entropy Materials HEA

MP-ID: mp-1078969 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ba2NbVO6

MP-ID

mp-1078969

Elements

Sites

Density

6.1474

g/cm³

Volume

555.90

Å³

Cell a

8.2500

Cell b

10.0346

Cell c

8.2454

α Angle

114.23

β Angle

89.84

γ Angle

65.85

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Yes

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
18.66	4.7545	5.0	(1,-1,1)
18.69	4.7485	5.1	(1,1,1)
18.71	4.7430	5.4	(1,0,-1)
18.71	4.7425	5.4	(1,2,-1)
21.54	4.1250	10.2	(2,1,0)
21.56	4.1227	10.2	(0,1,-2)
21.75	4.0861	10.0	(0,2,0)
30.62	2.9201	100.0	(2,0,2)
30.70	2.9119	99.2	(2,2,-2)
30.78	2.9044	98.5	(2,-1,0)
30.80	2.9034	98.5	(0,3,-2)
30.82	2.9015	98.3	(2,3,0)
30.82	2.9009	98.2	(0,1,2)
36.37	2.4700	1.1	(1,-3,1)
36.41	2.4675	1.1	(1,3,1)
37.85	2.3773	18.5	(2,-2,2)
37.89	2.3743	18.4	(2,2,2)
37.94	2.3715	18.3	(2,0,-2)
37.94	2.3713	18.3	(2,4,-2)
43.90	2.0625	65.2	(4,2,0)
43.92	2.0613	65.1	(0,2,-4)
44.34	2.0431	63.3	(0,4,0)
49.35	1.8466	1.5	(4,1,2)
49.37	1.8460	1.5	(2,-1,4)

Get direct link

Energy Properties

Formation Energy/atom

-3.11941

eV/atom

Energy/atom

-8.39050

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.8083

eV/atom

Volume/atom

13.90

Å³

c/a Ratio

0.9994

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0002

μB

Mag. Ordering

AFM

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0889

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0531

J/mol·K

Ω Parameter

164.3548

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

58.239%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0959

smaller = more stable mixing

VEC

3.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.040

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacvdjh aaadoeam aaadvtkr aaaepwjz aaafbajb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078969

Reference Citation

The crystal structure and related material properties of Ba2NbVO6 were obtained from the Materials Project database (MP-ID: mp-1078969, 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_Ba2NbVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.24995412
_cell_length_b   10.03455573
_cell_length_c   8.24535389
_cell_angle_alpha   114.23048188
_cell_angle_beta   89.83954814
_cell_angle_gamma   65.85173872
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ba2NbVO6
_chemical_formula_sum   'Ba8 Nb4 V4 O24'
_cell_volume   555.90317538
_cell_formula_units_Z   4
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
  Ba  Ba0  1  0.37609300  0.74953400  0.12428300  1.0
  Ba  Ba1  1  0.12583100  0.24951300  0.87557100  1.0
  Ba  Ba2  1  0.87455700  0.74956600  0.62543900  1.0
  Ba  Ba3  1  0.62463600  0.24962300  0.37410100  1.0
  Ba  Ba4  1  0.62555500  0.25046600  0.87427100  1.0
  Ba  Ba5  1  0.37385600  0.75050700  0.62433500  1.0
  Ba  Ba6  1  0.12379400  0.25045000  0.37602100  1.0
  Ba  Ba7  1  0.87564700  0.75039800  0.12601600  1.0
  Nb  Nb8  1  0.00000500  0.99998900  0.49999900  1.0
  Nb  Nb9  1  0.74998600  0.50001600  0.25000700  1.0
  Nb  Nb10  1  0.50000500  0.99999300  0.99999400  1.0
  Nb  Nb11  1  0.25000100  0.50000000  0.75000600  1.0
  V  V12  1  0.50002100  0.99995700  0.49997200  1.0
  V  V13  1  0.25017300  0.49965900  0.24981900  1.0
  V  V14  1  0.74999400  0.50001700  0.75000700  1.0
  V  V15  1  0.99994100  0.00011200  0.00005300  1.0
  O  O16  1  0.00045900  0.99982700  0.25282600  1.0
  O  O17  1  0.75037700  0.50015100  0.00423900  1.0
  O  O18  1  0.50027800  0.00013400  0.75285400  1.0
  O  O19  1  0.24944500  0.49977600  0.50406400  1.0
  O  O20  1  0.87511200  0.24979800  0.62494000  1.0
  O  O21  1  0.62513900  0.74982700  0.37495600  1.0
  O  O22  1  0.37512200  0.24969800  0.12483900  1.0
  O  O23  1  0.12526100  0.74962000  0.87484400  1.0
  O  O24  1  0.75463600  0.00002700  0.50038300  1.0
  O  O25  1  0.50331600  0.49991300  0.24926100  1.0
  O  O26  1  0.25452800  0.99986100  0.00030400  1.0
  O  O27  1  0.00316100  0.50003600  0.75045600  1.0
  O  O28  1  0.99966600  0.99994900  0.74707800  1.0
  O  O29  1  0.74937900  0.50032100  0.49598500  1.0
  O  O30  1  0.49958300  0.00017400  0.24729500  1.0
  O  O31  1  0.25080200  0.49973400  0.99569300  1.0
  O  O32  1  0.12499500  0.75007300  0.37504300  1.0
  O  O33  1  0.87477100  0.25032200  0.12510000  1.0
  O  O34  1  0.62474100  0.75046600  0.87519300  1.0
  O  O35  1  0.37481600  0.25025500  0.62509400  1.0
  O  O36  1  0.24529900  0.00011600  0.49969200  1.0
  O  O37  1  0.99677600  0.49989300  0.25064800  1.0
  O  O38  1  0.74551800  0.00001600  0.99963100  1.0
  O  O39  1  0.49672800  0.50021400  0.74968600  1.0

Get direct link