Mg6NbSnO8

High-Entropy Materials HEA

MP-ID: mp-1031492 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6NbSnO8

MP-ID

mp-1031492

Elements

Sites

Density

4.4764

g/cm³

Volume

180.08

Å³

Cell a

8.8807

Cell b

4.5031

Cell c

4.5031

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
9.96	8.8807	100.0	(1,0,0)
19.72	4.5031	1.1	(0,1,0)
20.00	4.4403	29.6	(2,0,0)
22.13	4.0163	1.4	(1,1,0)
28.02	3.1841	25.0	(0,1,1)
28.23	3.1617	1.2	(2,1,0)
29.81	2.9973	43.3	(1,1,1)
30.19	2.9602	17.9	(3,0,0)
34.67	2.5876	59.6	(2,1,1)
40.05	2.2515	87.7	(0,2,0)
40.64	2.2202	39.6	(4,0,0)
41.37	2.1825	14.4	(1,2,0)
41.66	2.1680	16.3	(3,1,1)
45.15	2.0081	14.5	(2,2,0)
50.09	1.8212	10.3	(4,1,1)
50.96	1.7921	16.1	(3,2,0)
57.92	1.5921	27.0	(0,2,2)
58.37	1.5809	49.8	(4,2,0)
58.94	1.5671	5.3	(1,2,2)
59.60	1.5511	7.3	(5,1,1)
61.92	1.4987	5.8	(2,2,2)
62.78	1.4801	1.8	(6,0,0)
65.56	1.4240	4.7	(0,3,1)
66.50	1.4060	9.3	(1,3,1)

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Energy Properties

Formation Energy/atom

-2.39236

eV/atom

Energy/atom

-6.35970

eV/atom

Energy above Hull

0.4457

eV/atom

Uncorrected Energy

-6.0162

eV/atom

Volume/atom

11.25

Å³

c/a Ratio

0.5071

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7840

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.015460

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

3.2455

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.857%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0185

smaller = more stable mixing

VEC

3.313

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.568

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgrwu aaacgsbp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1031492

Reference Citation

The crystal structure and related material properties of Mg6NbSnO8 were obtained from the Materials Project database (MP-ID: mp-1031492, 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_Mg6NbSnO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.88068939
_cell_length_b   4.50305518
_cell_length_c   4.50305518
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbSnO8
_chemical_formula_sum   'Mg6 Nb1 Sn1 O8'
_cell_volume   180.07823198
_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  0.26444030  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.73555970  0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.26444030  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.73555970  0.50000000  0.00000000  1.0
  Nb  Nb6  1  0.00000000  0.50000000  0.50000000  1.0
  Sn  Sn7  1  0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.27426532  0.00000000  0.00000000  1.0
  O  O9  1  0.72573468  0.00000000  0.00000000  1.0
  O  O10  1  0.26388133  0.50000000  0.50000000  1.0
  O  O11  1  0.73611867  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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