Mg2Ti9O13

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1045636 · Space group: C2/m (#12)

Materials Project API

Basic Information

Formula

Mg2Ti9O13

MP-ID

mp-1045636

Elements

Sites

Density

4.7957

g/cm³

Volume

238.02

Å³

Cell a

5.1509

Cell b

5.1509

Cell c

16.5644

α Angle

81.06

β Angle

81.06

γ Angle

33.29

Space Group

C2/m

Point Group

2/m

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
5.41	16.3451	4.0	(0,0,1)
10.83	8.1726	100.0	(0,0,2)
16.27	5.4484	4.1	(0,0,3)
18.15	4.8890	2.6	(1,1,1)
18.22	4.8697	2.9	(1,1,0)
19.65	4.5180	3.7	(1,1,2)
21.75	4.0863	5.3	(0,0,4)
22.72	3.9136	1.1	(1,1,-2)
26.10	3.4148	1.5	(1,1,4)
26.45	3.3694	1.9	(1,1,-3)
27.28	3.2690	1.3	(0,0,5)
30.36	2.9441	8.1	(1,1,5)
30.76	2.9067	11.8	(1,1,-4)
31.68	2.8240	9.7	(1,0,0)
31.90	2.8050	4.8	(1,0,1)
32.43	2.7611	5.9	(1,0,-1)
33.07	2.7088	11.7	(1,0,2)
34.07	2.6312	15.3	(1,0,-2)
35.04	2.5610	65.4	(1,1,6)
35.10	2.5568	10.6	(1,0,3)
35.47	2.5309	57.8	(1,1,-5)
36.41	2.4673	28.5	(2,2,1)
36.52	2.4604	23.6	(1,0,-3)
36.77	2.4445	2.5	(2,2,2)

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Energy Properties

Formation Energy/atom

-2.98391

eV/atom

Energy/atom

-8.76074

eV/atom

Energy above Hull

0.1136

eV/atom

Uncorrected Energy

-8.3886

eV/atom

Volume/atom

9.92

Å³

c/a Ratio

3.2159

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0992

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000420

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.542

Element Family

Metalloid-Nonmetal

Solute Fraction

0.458

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9070

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5407

J/mol·K

Ω Parameter

0.0391

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.232%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9694

smaller = more stable mixing

VEC

3.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-160.750

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8256

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.492

Family

O-rich Multi-Component

Matrix Element

O · 0.542

Related Tasks

Related computation task IDs (2)

aaachmvx aaadwzmg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1045636

Reference Citation

The crystal structure and related material properties of Mg2Ti9O13 were obtained from the Materials Project database (MP-ID: mp-1045636, 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_Mg2Ti9O13
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.15086127
_cell_length_b   5.15086127
_cell_length_c   16.56438530
_cell_angle_alpha   81.06098511
_cell_angle_beta   81.06098511
_cell_angle_gamma   33.28917417
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2Ti9O13
_chemical_formula_sum   'Mg2 Ti9 O13'
_cell_volume   238.01956419
_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  0.78350400  0.78350400  0.22679400  1.0
  Mg  Mg1  1  0.21649600  0.21649600  0.77320600  1.0
  Ti  Ti2  1  0.50000000  0.50000000  0.50000000  1.0
  Ti  Ti3  1  0.34498100  0.34498100  0.03616200  1.0
  Ti  Ti4  1  0.65501900  0.65501900  0.96383800  1.0
  Ti  Ti5  1  0.23611400  0.23611400  0.42512700  1.0
  Ti  Ti6  1  0.76388600  0.76388600  0.57487300  1.0
  Ti  Ti7  1  0.06687300  0.06687300  0.11727600  1.0
  Ti  Ti8  1  0.93312700  0.93312700  0.88272400  1.0
  Ti  Ti9  1  0.00911500  0.00911500  0.33545400  1.0
  Ti  Ti10  1  0.99088500  0.99088500  0.66454600  1.0
  O  O11  1  0.00000000  0.00000000  0.00000000  1.0
  O  O12  1  0.12903400  0.12903400  0.22968600  1.0
  O  O13  1  0.87096600  0.87096600  0.77031400  1.0
  O  O14  1  0.71394400  0.71394400  0.08819200  1.0
  O  O15  1  0.28605600  0.28605600  0.91180800  1.0
  O  O16  1  0.41689500  0.41689500  0.14827700  1.0
  O  O17  1  0.58310500  0.58310500  0.85172300  1.0
  O  O18  1  0.37113700  0.37113700  0.31136700  1.0
  O  O19  1  0.62886300  0.62886300  0.68863300  1.0
  O  O20  1  0.62716400  0.62716400  0.37674200  1.0
  O  O21  1  0.37283600  0.37283600  0.62325800  1.0
  O  O22  1  0.87723800  0.87723800  0.45055700  1.0
  O  O23  1  0.12276200  0.12276200  0.54944300  1.0

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