Mg6FeSnO8

High-Entropy Materials HEA

MP-ID: mp-1032691 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6FeSnO8

MP-ID

mp-1032691

Elements

Sites

Density

4.2171

g/cm³

Volume

176.56

Å³

Cell a

8.8236

Cell b

4.4732

Cell c

4.4732

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
10.02	8.8236	12.7	(1,0,0)
19.85	4.4732	47.0	(0,1,0)
20.13	4.4118	23.6	(2,0,0)
22.28	3.9898	13.5	(1,1,0)
28.21	3.1631	20.2	(0,1,1)
28.41	3.1411	40.5	(2,1,0)
30.01	2.9775	8.7	(1,1,1)
30.39	2.9412	5.0	(3,0,0)
34.90	2.5706	56.8	(2,1,1)
36.56	2.4576	6.8	(3,1,0)
40.32	2.2366	100.0	(0,2,0)
40.91	2.2059	46.0	(4,0,0)
41.66	2.1681	2.3	(1,2,0)
41.94	2.1539	2.4	(3,1,1)
45.33	2.0005	11.3	(0,2,1)
45.47	1.9949	11.6	(2,2,0)
45.87	1.9784	10.3	(4,1,0)
46.55	1.9510	4.7	(1,2,1)
50.07	1.8219	17.1	(2,2,1)
50.44	1.8094	8.4	(4,1,1)
51.32	1.7803	4.8	(3,2,0)
55.56	1.6541	4.4	(3,2,1)
58.35	1.5815	30.3	(0,2,2)
58.79	1.5706	56.8	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.44842

eV/atom

Energy/atom

-6.31380

eV/atom

Energy above Hull

0.2358

eV/atom

Uncorrected Energy

-5.8293

eV/atom

Volume/atom

11.03

Å³

c/a Ratio

0.5070

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.8878

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022020

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)

aaacgtqx aaacgtvg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032691

Reference Citation

The crystal structure and related material properties of Mg6FeSnO8 were obtained from the Materials Project database (MP-ID: mp-1032691, 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   8.82358663
_cell_length_b   4.47322499
_cell_length_c   4.47322499
_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   176.55769031
_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  0.00000000  0.50000000  0.50000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Mg  Mg2  1  0.23761253  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.76238747  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.23761253  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.76238747  0.50000000  0.00000000  1.0
  Fe  Fe6  1  0.00000000  0.00000000  0.00000000  1.0
  Sn  Sn7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.22946196  0.00000000  0.00000000  1.0
  O  O9  1  0.77053804  0.00000000  0.00000000  1.0
  O  O10  1  0.24828557  0.50000000  0.50000000  1.0
  O  O11  1  0.75171443  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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