MgTi4O8

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1047986 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

MgTi4O8

MP-ID

mp-1047986

Elements

Sites

Density

3.5948

g/cm³

Volume

158.80

Å³

Cell a

7.4647

Cell b

7.4647

Cell c

9.6223

α Angle

50.87

β Angle

50.87

γ Angle

22.77

Space Group

Point Group

Crystal System

Monoclinic

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
12.02	7.3632	100.0	(0,0,1)
12.23	7.2341	89.3	(1,1,1)
15.83	5.5997	93.6	(1,1,0)
18.44	4.8104	98.9	(1,1,2)
24.17	3.6816	5.1	(0,0,2)
24.61	3.6171	6.8	(2,2,2)
25.44	3.5015	1.5	(1,1,-1)
25.75	3.4595	22.3	(2,2,1)
28.82	3.0977	47.1	(1,1,3)
29.10	3.0685	30.3	(2,2,3)
31.39	2.8501	2.9	(1,0,0)
31.76	2.8178	1.5	(1,0,1)
31.96	2.7999	66.9	(2,2,0)
35.59	2.5224	60.0	(1,0,-1)
35.75	2.5118	39.2	(2,1,1)
36.57	2.4569	9.7	(1,0,2)
36.61	2.4544	21.8	(0,0,3)
36.73	2.4471	40.8	(2,1,2)
36.85	2.4389	4.5	(1,1,-2)
37.29	2.4114	8.9	(3,3,3)
37.39	2.4052	3.4	(2,2,4)
37.45	2.4012	1.6	(3,3,2)
38.94	2.3132	19.6	(2,1,0)
40.56	2.2244	5.5	(1,1,4)

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Energy Properties

Formation Energy/atom

-3.28047

eV/atom

Energy/atom

-8.88018

eV/atom

Energy above Hull

0.0993

eV/atom

Uncorrected Energy

-8.4574

eV/atom

Volume/atom

12.22

Å³

c/a Ratio

1.2890

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.3220

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008320

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.615

Element Family

Metalloid-Nonmetal

Solute Fraction

0.385

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8587

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.1396

J/mol·K

Ω Parameter

0.0334

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.273%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9485

smaller = more stable mixing

VEC

3.846

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-150.154

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7817

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.544

Family

O-rich Multi-Component

Matrix Element

O · 0.615

Related Tasks

Related computation task IDs (2)

aaachqhw aaadaznn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1047986

Reference Citation

The crystal structure and related material properties of MgTi4O8 were obtained from the Materials Project database (MP-ID: mp-1047986, 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_MgTi4O8
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.46470073
_cell_length_b   7.46470073
_cell_length_c   9.62230652
_cell_angle_alpha   50.86856861
_cell_angle_beta   50.86856861
_cell_angle_gamma   22.77007604
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi4O8
_chemical_formula_sum   'Mg1 Ti4 O8'
_cell_volume   158.79594836
_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  0.67113900  0.67113900  0.79432700  1.0
  Ti  Ti1  1  0.37441000  0.37441000  0.42617000  1.0
  Ti  Ti2  1  0.85763100  0.85763100  0.79688900  1.0
  Ti  Ti3  1  0.16265500  0.16265500  0.16003900  1.0
  Ti  Ti4  1  0.64578100  0.64578100  0.51385600  1.0
  O  O5  1  0.14468700  0.14468700  0.37745500  1.0
  O  O6  1  0.54091000  0.54091000  0.24393200  1.0
  O  O7  1  0.46987300  0.46987300  0.71036200  1.0
  O  O8  1  0.85614000  0.85614000  0.58770800  1.0
  O  O9  1  0.82579300  0.82579300  0.35392800  1.0
  O  O10  1  0.21324600  0.21324600  0.89898100  1.0
  O  O11  1  0.16050400  0.16050400  0.65749000  1.0
  O  O12  1  0.78151900  0.78151900  0.04821800  1.0

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