Mg6TiFeO8

High-Entropy Materials HEA

MP-ID: mp-1032516 · Space group: P4/mmm (#123)

Materials Project API

Basic Information

Formula

Mg6TiFeO8

MP-ID

mp-1032516

Elements

Sites

Density

3.9350

g/cm³

Volume

159.32

Å³

Cell a

8.6132

Cell b

4.3008

Cell c

4.3008

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 20)

2θ	d (Å)	I	hkl
10.27	8.6132	28.9	(1,0,0)
20.62	4.3066	7.0	(2,0,0)
29.37	3.0412	5.6	(0,1,1)
31.15	2.8711	3.4	(3,0,0)
31.19	2.8677	9.5	(1,1,1)
36.16	2.4842	34.2	(2,1,1)
41.96	2.1533	50.1	(4,0,0)
42.02	2.1504	100.0	(0,2,0)
43.34	2.0877	3.6	(3,1,1)
43.37	2.0864	3.1	(1,2,0)
47.24	1.9239	2.7	(2,2,0)
52.04	1.7574	1.9	(4,1,1)
53.22	1.7212	2.5	(3,2,0)
60.88	1.5216	56.5	(4,2,0)
60.93	1.5206	28.3	(0,2,2)
61.91	1.4989	1.1	(5,1,1)
70.04	1.3434	1.4	(1,3,1)
72.86	1.2982	5.8	(6,1,1)
72.94	1.2969	11.6	(2,3,1)
76.73	1.2421	25.6	(4,2,2)

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Energy Properties

Formation Energy/atom

-2.71299

eV/atom

Energy/atom

-6.82124

eV/atom

Energy above Hull

0.2381

eV/atom

Uncorrected Energy

-6.3367

eV/atom

Volume/atom

9.96

Å³

c/a Ratio

0.4993

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.7169

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.035880

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

0.2275

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.604%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

1.0259

smaller = more stable mixing

VEC

3.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-23.578

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7653

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaacgtke aaacgtoa

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1032516

Reference Citation

The crystal structure and related material properties of Mg6TiFeO8 were obtained from the Materials Project database (MP-ID: mp-1032516, 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_Mg6TiFeO8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.61315521
_cell_length_b   4.30084382
_cell_length_c   4.30084382
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiFeO8
_chemical_formula_sum   'Mg6 Ti1 Fe1 O8'
_cell_volume   159.31975036
_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  0.25263198  0.00000000  0.50000000  1.0
  Mg  Mg3  1  0.74736802  -0.00000000  0.50000000  1.0
  Mg  Mg4  1  0.25263198  0.50000000  0.00000000  1.0
  Mg  Mg5  1  0.74736802  0.50000000  -0.00000000  1.0
  Ti  Ti6  1  -0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe7  1  -0.00000000  0.00000000  0.00000000  1.0
  O  O8  1  0.25332421  -0.00000000  -0.00000000  1.0
  O  O9  1  0.74667579  0.00000000  0.00000000  1.0
  O  O10  1  0.25575998  0.50000000  0.50000000  1.0
  O  O11  1  0.74424002  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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