Sr2MnNbO6

High-Entropy Materials HEA

MP-ID: mp-1078887 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr2MnNbO6

MP-ID

mp-1078887

Elements

Sites

Density

5.3237

g/cm³

Volume

130.72

Å³

Cell a

5.6966

Cell b

5.6966

Cell c

5.6966

α Angle

60.00

β Angle

60.00

γ Angle

60.00

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 10)

2θ	d (Å)	I	hkl
19.08	4.6513	4.3	(1,1,1)
31.41	2.8483	100.0	(2,1,1)
37.01	2.4291	2.3	(1,1,-1)
38.72	2.3256	6.5	(2,2,2)
45.01	2.0141	36.8	(2,2,0)
55.91	1.6445	38.7	(3,3,2)
65.55	1.4242	21.6	(4,2,2)
74.49	1.2738	16.6	(4,3,1)
78.80	1.2145	1.7	(2,2,-2)
83.05	1.1628	7.1	(4,4,4)

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Energy Properties

Formation Energy/atom

-2.96393

eV/atom

Energy/atom

-8.19752

eV/atom

Energy above Hull

0.0309

eV/atom

Uncorrected Energy

-7.6185

eV/atom

Volume/atom

13.07

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.030600

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

12.6325

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

55.048%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0850

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (5)

aaacuyuv aaadocuk aaadvsel aaaeqcwb aaafbczl

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1078887

Reference Citation

The crystal structure and related material properties of Sr2MnNbO6 were obtained from the Materials Project database (MP-ID: mp-1078887, 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_Sr2MnNbO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.69661911
_cell_length_b   5.69661911
_cell_length_c   5.69661911
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr2MnNbO6
_chemical_formula_sum   'Sr2 Mn1 Nb1 O6'
_cell_volume   130.71834739
_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
  Sr  Sr0  1  0.25000000  0.25000000  0.25000000  1.0
  Sr  Sr1  1  0.75000000  0.75000000  0.75000000  1.0
  Mn  Mn2  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb3  1  0.50000000  0.50000000  0.50000000  1.0
  O  O4  1  0.74856700  0.25143300  0.25143300  1.0
  O  O5  1  0.74856700  0.25143300  0.74856700  1.0
  O  O6  1  0.74856700  0.74856700  0.25143300  1.0
  O  O7  1  0.25143300  0.74856700  0.74856700  1.0
  O  O8  1  0.25143300  0.74856700  0.25143300  1.0
  O  O9  1  0.25143300  0.25143300  0.74856700  1.0

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