Sr6In2NF

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989402 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr6In2NF

MP-ID

mp-989402

Elements

Sites

Density

4.3350

g/cm³

Volume

301.99

Å³

Cell a

7.5307

Cell b

7.5307

Cell c

7.5307

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 13)

2θ	d (Å)	I	hkl
23.63	3.7653	4.4	(2,1,1)
29.04	3.0744	100.0	(2,0,0)
33.66	2.6625	60.6	(2,2,0)
36.79	2.4433	1.0	(3,1,1)
41.54	2.1739	1.6	(3,3,2)
44.19	2.0496	1.4	(3,2,0)
48.34	1.8827	41.9	(4,2,2)
57.39	1.6056	42.3	(4,2,0)
60.20	1.5372	14.0	(4,0,0)
67.56	1.3865	1.2	(5,4,2)
70.77	1.3313	6.4	(4,4,0)
78.26	1.2216	16.8	(6,2,2)
80.70	1.1907	17.6	(6,4,2)

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Energy Properties

Formation Energy/atom

-0.99585

eV/atom

Energy/atom

-3.58843

eV/atom

Energy above Hull

0.0249

eV/atom

Uncorrected Energy

-3.5422

eV/atom

Volume/atom

30.20

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0703

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000230

μB/Å³

Elastic Properties

K_VRH

31.841

GPa

G_VRH

11.569

GPa

Young's Modulus E

30.958

GPa

Poisson Ratio ν

0.338

Pugh Ratio K/G

2.752

Vickers Hardness Est.

0.000

GPa

Ductility

Brittle

Anisotropy

9.618

Lame λ

24.128

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.600

Element Family

Alkali-AlkEarth

Solute Fraction

0.400

Interstitial Fraction

0.100

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

1.9263

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

32.278%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0164

smaller = more stable mixing

VEC

2.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.420

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7855

SS Former

Phase Tendency

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

9.6180

Homogeneous Poisson ν

0.3380

Debye Temperature

259.2

Sound Velocity

1,833.8

m/s

Homogeneity

0.3380

Related Tasks

Related computation task IDs (3)

aaacehry aaadbuna aaaduxmb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989402

Reference Citation

The crystal structure and related material properties of Sr6In2NF were obtained from the Materials Project database (MP-ID: mp-989402, 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_Sr6In2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.53068439
_cell_length_b   7.53068439
_cell_length_c   7.53068439
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6In2NF
_chemical_formula_sum   'Sr6 In2 N1 F1'
_cell_volume   301.98706598
_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  0.24046500  0.75953500  0.75953500  1.0
  Sr  Sr1  1  0.24046500  0.75953500  0.24046500  1.0
  Sr  Sr2  1  0.75953500  0.24046500  0.75953500  1.0
  Sr  Sr3  1  0.75953500  0.75953500  0.24046500  1.0
  Sr  Sr4  1  0.24046500  0.24046500  0.75953500  1.0
  Sr  Sr5  1  0.75953500  0.24046500  0.24046500  1.0
  In  In6  1  0.25000000  0.25000000  0.25000000  1.0
  In  In7  1  0.75000000  0.75000000  0.75000000  1.0
  N  N8  1  0.00000000  0.00000000  0.00000000  1.0
  F  F9  1  0.50000000  0.50000000  0.50000000  1.0

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