Mg6FeSnO8

High-Entropy Materials HEA

MP-ID: mp-1032824 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6FeSnO8

MP-ID

mp-1032824

Elements

Sites

Density

4.2418

g/cm³

Volume

175.53

Å³

Cell a

8.7971

Cell b

4.4669

Cell c

4.4669

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
10.06	8.7971	80.8	(1,0,0)
19.88	4.4669	10.2	(0,1,0)
20.19	4.3985	23.7	(2,0,0)
22.32	3.9829	13.5	(1,1,0)
28.25	3.1586	20.3	(0,1,1)
28.48	3.1341	9.4	(2,1,0)
30.06	2.9728	35.4	(1,1,1)
30.48	2.9324	14.3	(3,0,0)
34.97	2.5656	57.1	(2,1,1)
36.66	2.4514	6.8	(3,1,0)
40.38	2.2334	100.0	(0,2,0)
41.04	2.1993	45.6	(4,0,0)
41.72	2.1648	11.7	(1,2,0)
42.04	2.1490	12.9	(3,1,1)
45.40	1.9977	2.8	(0,2,1)
45.55	1.9914	11.6	(2,2,0)
46.00	1.9731	2.3	(4,1,0)
46.62	1.9481	4.7	(1,2,1)
50.16	1.8189	4.5	(2,2,1)
50.57	1.8049	8.1	(4,1,1)
51.43	1.7768	12.8	(3,2,0)
55.67	1.6510	4.4	(3,2,1)
58.44	1.5793	30.2	(0,2,2)
58.94	1.5671	56.4	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.45331

eV/atom

Energy/atom

-6.31869

eV/atom

Energy above Hull

0.2309

eV/atom

Uncorrected Energy

-5.8342

eV/atom

Volume/atom

10.97

Å³

c/a Ratio

0.5078

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.0859

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023280

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

4.7191

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.703%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0082

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.969

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtwa aaacgubb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032824

Reference Citation

The crystal structure and related material properties of Mg6FeSnO8 were obtained from the Materials Project database (MP-ID: mp-1032824, 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_Mg6FeSnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79708419
_cell_length_b   4.46688816
_cell_length_c   4.46688816
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeSnO8
_chemical_formula_sum   'Mg6 Fe1 Sn1 O8'
_cell_volume   175.52901112
_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
  Mg  Mg0  1  0.50000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.26132869  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.73867131  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.26132869  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.73867131  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn7  1  0.00000000  0.50000000  0.50000000  1.0
  O  O8  1  0.25406129  0.00000000  0.00000000  1.0
  O  O9  1  0.74593871  0.00000000  0.00000000  1.0
  O  O10  1  0.27363522  0.50000000  0.50000000  1.0
  O  O11  1  0.72636478  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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