Sr6FeRuN6

High-Entropy Materials HEA

MP-ID: mp-3294449 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Sr6FeRuN6

MP-ID

mp-3294449

Elements

Sites

Density

4.6732

g/cm³

Volume

272.43

Å³

Cell a

7.7140

Cell b

7.7140

Cell c

5.2864

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

Crystal System

Hexagonal

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
13.25	6.6805	20.4	(1,0,-1,0)
21.44	4.1455	4.1	(1,0,-1,1)
23.06	3.8570	4.2	(2,-1,-1,0)
26.69	3.3403	22.9	(2,0,-2,0)
28.65	3.1158	75.7	(2,-1,-1,1)
31.69	2.8238	100.0	(2,0,-2,1)
33.92	2.6432	53.3	(0,0,0,2)
35.55	2.5250	30.2	(3,-2,-1,0)
35.55	2.5250	15.1	(3,-1,-2,0)
36.56	2.4578	3.1	(1,0,-1,2)
39.55	2.2784	12.9	(3,-1,-2,1)
40.51	2.2268	23.3	(3,0,-3,0)
41.41	2.1803	1.7	(2,-1,-1,2)
43.67	2.0727	11.9	(2,0,-2,2)
47.13	1.9285	2.4	(4,-2,-2,0)
49.17	1.8529	17.3	(4,-1,-3,0)
49.95	1.8258	10.7	(2,-3,1,2)
49.95	1.8258	21.5	(3,-1,-2,2)
50.37	1.8117	2.2	(2,-4,2,1)
50.37	1.8117	4.4	(4,-2,-2,1)
52.32	1.7486	13.5	(4,-1,-3,1)
53.83	1.7030	19.7	(3,0,-3,2)
54.98	1.6701	3.7	(4,0,-4,0)
57.50	1.6028	11.3	(2,-1,-1,3)

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Energy Properties

Formation Energy/atom

-0.75995

eV/atom

Energy/atom

-14.00883

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.0088

eV/atom

Volume/atom

19.46

Å³

c/a Ratio

0.6853

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9737

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014590

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Sr · 0.429

Element Family

Alkali-AlkEarth

Solute Fraction

0.571

Interstitial Fraction

0.429

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1725

J/mol·K

Ω Parameter

1.2125

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

42.471%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9700

smaller = more stable mixing

VEC

4.143

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-5.996

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7958

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfllp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294449

Reference Citation

The crystal structure and related material properties of Sr6FeRuN6 were obtained from the Materials Project database (MP-ID: mp-3294449, 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_Sr6FeRuN6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.71401684
_cell_length_b   7.71401739
_cell_length_c   5.28636409
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000189
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sr6FeRuN6
_chemical_formula_sum   'Sr6 Fe1 Ru1 N6'
_cell_volume   272.42621183
_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  0.73545331  0.09231520  0.25000000  1.0
  Sr  Sr1  1  0.63931619  0.72218032  0.75000000  1.0
  Sr  Sr2  1  0.08286413  0.36068381  0.75000000  1.0
  Sr  Sr3  1  0.90768480  0.64313911  0.25000000  1.0
  Sr  Sr4  1  0.35686089  0.26454669  0.25000000  1.0
  Sr  Sr5  1  0.27781968  0.91713587  0.75000000  1.0
  Fe  Fe6  1  0.66666700  0.33333300  0.75000000  1.0
  Ru  Ru7  1  0.33333300  0.66666700  0.25000000  1.0
  N  N8  1  0.68770391  0.11870307  0.75000000  1.0
  N  N9  1  0.58388075  0.69098839  0.25000000  1.0
  N  N10  1  0.10710764  0.41611925  0.25000000  1.0
  N  N11  1  0.88129693  0.56900084  0.75000000  1.0
  N  N12  1  0.43099916  0.31229609  0.75000000  1.0
  N  N13  1  0.30901161  0.89289236  0.25000000  1.0

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