Sr2ZrVO6

High-Entropy Materials HEA

MP-ID: mp-1079272 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr2ZrVO6

MP-ID

mp-1079272

Elements

Sites

Density

5.1725

g/cm³

Volume

530.87

Å³

Cell a

8.0727

Cell b

9.9015

Cell c

8.1468

α Angle

65.71

β Angle

90.00

γ Angle

65.94

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
18.98	4.6748	5.5	(1,0,1)
18.98	4.6748	5.5	(1,-1,-1)
18.98	4.6747	5.5	(1,1,-1)
18.98	4.6747	5.5	(1,2,1)
31.20	2.8671	99.9	(2,2,2)
31.20	2.8671	99.9	(2,0,-2)
31.20	2.8670	100.0	(0,1,-2)
31.20	2.8670	100.0	(0,3,2)
31.34	2.8540	98.8	(2,-1,0)
31.34	2.8540	98.8	(2,3,0)
36.65	2.4522	1.4	(1,1,3)
36.65	2.4522	1.4	(1,0,-3)
36.65	2.4522	2.9	(1,-2,-3)
36.90	2.4360	1.6	(3,1,1)
36.90	2.4360	1.6	(3,0,-1)
36.90	2.4360	1.6	(3,3,1)
36.90	2.4360	1.6	(3,2,-1)
36.90	2.4359	1.6	(1,-2,1)
36.90	2.4359	1.6	(1,-3,-1)
36.90	2.4358	1.6	(1,3,-1)
36.90	2.4358	1.6	(1,4,1)
38.52	2.3374	11.6	(2,0,2)
38.52	2.3374	11.6	(2,-2,-2)
38.52	2.3374	11.6	(2,2,-2)

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Energy Properties

Formation Energy/atom

-3.26966

eV/atom

Energy/atom

-8.34008

eV/atom

Energy above Hull

0.0202

eV/atom

Uncorrected Energy

-7.7579

eV/atom

Volume/atom

13.27

Å³

c/a Ratio

1.0092

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9987

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.007530

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

38.1351

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.374%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.1049

smaller = more stable mixing

VEC

3.700

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.160

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaadohlg aaadvvdl aaaechia aaaepyju aaafbehg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079272

Reference Citation

The crystal structure and related material properties of Sr2ZrVO6 were obtained from the Materials Project database (MP-ID: mp-1079272, 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_Sr2ZrVO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.07269447
_cell_length_b   9.90151977
_cell_length_c   8.14676000
_cell_angle_alpha   65.70811941
_cell_angle_beta   89.99957820
_cell_angle_gamma   65.94373348
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2ZrVO6
_chemical_formula_sum   'Sr8 Zr4 V4 O24'
_cell_volume   530.86649819
_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
  Sr  Sr0  1  0.12809300  0.24998600  0.62498300  1.0
  Sr  Sr1  1  0.62192000  0.25000900  0.12503300  1.0
  Sr  Sr2  1  0.37497200  0.75000200  0.37257600  1.0
  Sr  Sr3  1  0.87500500  0.74999200  0.87743200  1.0
  Sr  Sr4  1  0.12808200  0.24998500  0.12500600  1.0
  Sr  Sr5  1  0.62191000  0.25001100  0.62498100  1.0
  Sr  Sr6  1  0.37499400  0.74999500  0.87742300  1.0
  Sr  Sr7  1  0.87503700  0.75000100  0.37257200  1.0
  Zr  Zr8  1  0.74981100  0.50036600  0.74981500  1.0
  Zr  Zr9  1  0.25060100  0.49880700  0.25060100  1.0
  Zr  Zr10  1  0.00015100  0.99972000  0.50014200  1.0
  Zr  Zr11  1  0.49937800  0.00123700  0.99937800  1.0
  V  V12  1  0.50096200  0.99809200  0.50095400  1.0
  V  V13  1  0.24903800  0.50192200  0.74903900  1.0
  V  V14  1  0.99973700  0.00054100  0.99970500  1.0
  V  V15  1  0.75026600  0.49945100  0.25029500  1.0
  O  O16  1  0.75218900  0.49558900  0.49676200  1.0
  O  O17  1  0.24802500  0.50402500  0.99102000  1.0
  O  O18  1  0.99789900  0.00425600  0.24240000  1.0
  O  O19  1  0.50207500  0.99584800  0.74509700  1.0
  O  O20  1  0.75210000  0.49572500  0.00757000  1.0
  O  O21  1  0.24795100  0.50412400  0.50492800  1.0
  O  O22  1  0.99780500  0.00441700  0.75326900  1.0
  O  O23  1  0.50197600  0.99595500  0.25898400  1.0
  O  O24  1  0.01326100  0.49898400  0.75052200  1.0
  O  O25  1  0.50550100  0.50194000  0.24904400  1.0
  O  O26  1  0.26231500  0.00092500  0.49954000  1.0
  O  O27  1  0.75740100  0.99817800  0.00092000  1.0
  O  O28  1  0.24448600  0.99804000  0.00096000  1.0
  O  O29  1  0.73675800  0.00096700  0.49951200  1.0
  O  O30  1  0.48770000  0.49904800  0.75046600  1.0
  O  O31  1  0.99261700  0.50184100  0.24907700  1.0
  O  O32  1  0.88129400  0.23734600  0.88135600  1.0
  O  O33  1  0.37858400  0.24296800  0.37858700  1.0
  O  O34  1  0.12725200  0.74554500  0.62734300  1.0
  O  O35  1  0.63261700  0.73481900  0.13259800  1.0
  O  O36  1  0.37138600  0.25703200  0.87141100  1.0
  O  O37  1  0.86869300  0.26263500  0.36862500  1.0
  O  O38  1  0.62277300  0.75443300  0.62268500  1.0
  O  O39  1  0.11738400  0.76524500  0.11739200  1.0

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