SrMg6SnO8

High-Entropy Materials HEA

MP-ID: mp-1031499 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

SrMg6SnO8

MP-ID

mp-1031499

Elements

Sites

Density

4.1051

g/cm³

Volume

194.22

Å³

Cell a

9.0757

Cell b

4.6261

Cell c

4.6261

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/mmm

Point Group

4/mmm

Crystal System

Tetragonal

Bravais Lattice

Stability

Packing Fraction

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
9.75	9.0757	86.4	(1,0,0)
19.19	4.6261	2.5	(0,1,0)
19.56	4.5379	31.9	(2,0,0)
21.56	4.1215	3.7	(1,1,0)
27.26	3.2711	26.2	(0,1,1)
27.53	3.2395	2.2	(2,1,0)
29.02	3.0773	47.1	(1,1,1)
29.53	3.0252	23.8	(3,0,0)
33.78	2.6536	63.6	(2,1,1)
35.45	2.5319	1.2	(3,1,0)
38.94	2.3130	100.0	(0,2,0)
39.73	2.2689	41.5	(4,0,0)
40.24	2.2414	13.4	(1,2,0)
40.62	2.2210	15.4	(3,1,1)
43.94	2.0608	16.3	(2,2,0)
44.94	2.0171	1.3	(1,2,1)
48.35	1.8824	1.1	(2,2,1)
48.85	1.8644	11.7	(4,1,1)
49.61	1.8375	21.8	(3,2,0)
56.24	1.6356	31.2	(0,2,2)
56.84	1.6197	53.3	(4,2,0)
57.23	1.6096	5.1	(1,2,2)
58.12	1.5872	9.1	(5,1,1)
60.14	1.5387	6.6	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.58069

eV/atom

Energy/atom

-6.02247

eV/atom

Energy above Hull

0.3073

eV/atom

Uncorrected Energy

-5.6790

eV/atom

Volume/atom

12.14

Å³

c/a Ratio

0.5097

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0610

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8208

J/mol·K

Ω Parameter

2.7681

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.230%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0629

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.500

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrxb aaacgsaf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031499

Reference Citation

The crystal structure and related material properties of SrMg6SnO8 were obtained from the Materials Project database (MP-ID: mp-1031499, 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_SrMg6SnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.07571898
_cell_length_b   4.62606676
_cell_length_c   4.62606676
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   SrMg6SnO8
_chemical_formula_sum   'Sr1 Mg6 Sn1 O8'
_cell_volume   194.22486656
_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  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  -0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg3  1  0.27335362  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.72664638  0.00000000  0.50000000  1.0
  Mg  Mg5  1  0.27335362  0.50000000  0.00000000  1.0
  Mg  Mg6  1  0.72664638  0.50000000  -0.00000000  1.0
  Sn  Sn7  1  0.00000000  -0.00000000  -0.00000000  1.0
  O  O8  1  0.27666421  -0.00000000  0.00000000  1.0
  O  O9  1  0.72333579  0.00000000  -0.00000000  1.0
  O  O10  1  0.27517761  0.50000000  0.50000000  1.0
  O  O11  1  0.72482239  0.50000000  0.50000000  1.0
  O  O12  1  0.00000000  -0.00000000  0.50000000  1.0
  O  O13  1  0.50000000  -0.00000000  0.50000000  1.0
  O  O14  1  0.00000000  0.50000000  -0.00000000  1.0
  O  O15  1  0.50000000  0.50000000  -0.00000000  1.0

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