Sr6Sn2NF

High-Entropy Materials HEA Elasticity Data ELA

MP-ID: mp-989592 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Sr6Sn2NF

MP-ID

mp-989592

Elements

Sites

Density

4.5586

g/cm³

Volume

290.01

Å³

Cell a

7.4298

Cell b

7.4298

Cell c

7.4298

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

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 13)

2θ	d (Å)	I	hkl
23.95	3.7149	4.9	(2,1,1)
29.45	3.0332	100.0	(2,2,2)
34.13	2.6268	60.6	(2,2,0)
42.13	2.1448	2.0	(3,3,2)
44.82	2.0221	1.1	(3,2,0)
49.04	1.8574	42.4	(4,2,2)
55.30	1.6613	1.2	(4,3,1)
58.25	1.5840	43.5	(4,4,2)
61.10	1.5166	14.4	(4,4,4)
66.60	1.4041	1.2	(5,4,3)
71.88	1.3134	6.7	(4,4,0)
79.53	1.2053	17.9	(6,4,4)
82.03	1.1748	18.8	(6,4,2)

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Energy Properties

Formation Energy/atom

-1.20731

eV/atom

Energy/atom

-4.04997

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-4.0038

eV/atom

Volume/atom

29.00

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0022

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

K_VRH

37.078

GPa

G_VRH

29.733

GPa

Young's Modulus E

70.385

GPa

Poisson Ratio ν

0.184

Pugh Ratio K/G

1.247

Vickers Hardness Est.

8.238

GPa

Ductility

Ductile

Anisotropy

0.023

Lame λ

17.256

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

2.0664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.107%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0243

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.254

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

0.0230

Homogeneous Poisson ν

0.1840

Debye Temperature

400.4

Sound Velocity

2,814.6

m/s

Homogeneity

0.1840

Related Tasks

Related computation task IDs (3)

aaaceinc aaadumjj aaadzabw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-989592

Reference Citation

The crystal structure and related material properties of Sr6Sn2NF were obtained from the Materials Project database (MP-ID: mp-989592, 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_Sr6Sn2NF
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.42975056
_cell_length_b   7.42975056
_cell_length_c   7.42975056
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6Sn2NF
_chemical_formula_sum   'Sr6 Sn2 N1 F1'
_cell_volume   290.00647961
_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  0.24153800  0.75846200  0.75846200  1.0
  Sr  Sr1  1  0.24153800  0.75846200  0.24153800  1.0
  Sr  Sr2  1  0.75846200  0.24153800  0.75846200  1.0
  Sr  Sr3  1  0.75846200  0.75846200  0.24153800  1.0
  Sr  Sr4  1  0.24153800  0.24153800  0.75846200  1.0
  Sr  Sr5  1  0.75846200  0.24153800  0.24153800  1.0
  Sn  Sn6  1  0.25000000  0.25000000  0.25000000  1.0
  Sn  Sn7  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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