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MgTi2O4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1044907 · Space group: P3m1 (#156)

Materials Project API

Basic Information

Formula
MgTi2O4
MP-ID
mp-1044907
Elements
3
Sites
42
Density
3.9393
g/cm³
Volume
465.47
ų
Cell a
5.9795
Å
Cell b
5.9795
Å
Cell c
15.0325
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P3m1
Point Group
3m
Crystal System
Trigonal
Bravais Lattice
Trigonal P
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
5.88 15.0325 1.0 (0,0,0,1)
17.12 5.1784 8.4 (1,0,-1,0)
17.70 5.0108 36.9 (0,0,0,3)
18.12 4.8960 37.4 (1,0,-1,1)
20.83 4.2643 10.6 (1,0,-1,2)
29.37 3.0416 37.2 (1,0,-1,4)
29.89 2.9897 14.6 (2,-1,-1,0)
34.50 2.6001 50.0 (1,0,-1,5)
34.95 2.5675 100.0 (2,-1,-1,3)
35.17 2.5516 74.4 (2,0,-2,1)
35.84 2.5054 1.9 (0,0,0,6)
36.71 2.4480 6.5 (2,0,-2,2)
42.39 2.1322 32.9 (2,-2,0,4)
42.39 2.1322 65.8 (2,0,-2,4)
45.74 1.9837 2.3 (1,0,-1,7)
46.28 1.9619 3.9 (2,0,-2,5)
46.81 1.9409 1.0 (3,-1,-2,1)
48.04 1.8941 2.3 (3,-1,-2,2)
48.04 1.8941 1.1 (2,1,-3,2)
50.03 1.8231 2.0 (3,-1,-2,3)
50.03 1.8231 1.0 (2,1,-3,3)
51.75 1.7664 2.4 (1,0,-1,8)
52.73 1.7359 11.3 (3,-1,-2,4)
53.05 1.7261 1.6 (3,0,-3,0)
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Energy Properties

Formation Energy/atom
-3.20405
eV/atom
Energy/atom
-8.52024
eV/atom
Energy above Hull
0.0289
eV/atom
Uncorrected Energy
-8.1277
eV/atom
Volume/atom
11.08
ų
c/a Ratio
2.5140

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
5.2122
μB
Mag. Ordering
FM
Mag. Sites
8
Magnetization/Volume
0.011200
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.571
Element Family
Metalloid-Nonmetal
Solute Fraction
0.429
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9557
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9457
J/mol·K
Ω Parameter
0.0444
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
45.768%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.9808
smaller = more stable mixing
VEC
3.714
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-128.327
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8699
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.543
Family
O-rich Multi-Component
Matrix Element
O · 0.571

Related Tasks

Related computation task IDs (2)
aaachsdv aaaefpxl

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1044907
Reference Citation

The crystal structure and related material properties of MgTi2O4 were obtained from the Materials Project database (MP-ID: mp-1044907, 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

BibTeX 
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# generated using pymatgen
data_MgTi2O4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97947900
_cell_length_b   5.97947900
_cell_length_c   15.03251600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00001103
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgTi2O4
_chemical_formula_sum   'Mg6 Ti12 O24'
_cell_volume   465.46705490
_cell_formula_units_Z   6
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  0.66666700  0.33333300  0.95534500  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.62392600  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.66146200  1.0
  Mg  Mg3  1  0.00000000  0.00000000  0.30146500  1.0
  Mg  Mg4  1  0.33333300  0.66666700  0.99901300  1.0
  Mg  Mg5  1  0.33333300  0.66666700  0.37126100  1.0
  Ti  Ti6  1  0.16113200  0.32226500  0.83467300  1.0
  Ti  Ti7  1  0.67773500  0.83886800  0.83467300  1.0
  Ti  Ti8  1  0.82768500  0.65537100  0.49937700  1.0
  Ti  Ti9  1  0.16113200  0.83886800  0.83467300  1.0
  Ti  Ti10  1  0.34462900  0.17231500  0.49937700  1.0
  Ti  Ti11  1  0.66666700  0.33333300  0.32209400  1.0
  Ti  Ti12  1  0.66666700  0.33333300  0.71178300  1.0
  Ti  Ti13  1  0.51210400  0.02420900  0.17162200  1.0
  Ti  Ti14  1  0.82768500  0.17231500  0.49937700  1.0
  Ti  Ti15  1  0.97579100  0.48789600  0.17162200  1.0
  Ti  Ti16  1  0.51210400  0.48789600  0.17162200  1.0
  Ti  Ti17  1  0.00000000  0.00000000  0.05009500  1.0
  O  O18  1  0.48862900  0.97725800  0.90899300  1.0
  O  O19  1  0.33333300  0.66666700  0.75838600  1.0
  O  O20  1  0.02274200  0.51137100  0.90899300  1.0
  O  O21  1  0.48862900  0.51137100  0.90899300  1.0
  O  O22  1  0.15532000  0.31064100  0.57492800  1.0
  O  O23  1  0.84044900  0.15955100  0.75028200  1.0
  O  O24  1  0.00000000  0.00000000  0.42996500  1.0
  O  O25  1  0.31910300  0.15955100  0.75028200  1.0
  O  O26  1  0.00000000  0.00000000  0.92415600  1.0
  O  O27  1  0.68935900  0.84468000  0.57492800  1.0
  O  O28  1  0.15532000  0.84468000  0.57492800  1.0
  O  O29  1  0.84044900  0.68089700  0.75028200  1.0
  O  O30  1  0.83083800  0.66167600  0.24957800  1.0
  O  O31  1  0.51310600  0.48689400  0.41730900  1.0
  O  O32  1  0.97378900  0.48689400  0.41730900  1.0
  O  O33  1  0.66666700  0.33333300  0.08613700  1.0
  O  O34  1  0.66666700  0.33333300  0.58515700  1.0
  O  O35  1  0.33832400  0.16916200  0.24957800  1.0
  O  O36  1  0.83083800  0.16916200  0.24957800  1.0
  O  O37  1  0.51310600  0.02621100  0.41730900  1.0
  O  O38  1  0.17389400  0.82610600  0.08704200  1.0
  O  O39  1  0.65221300  0.82610600  0.08704200  1.0
  O  O40  1  0.33333300  0.66666700  0.23814000  1.0
  O  O41  1  0.17389400  0.34778700  0.08704200  1.0
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