Mg3(TiAl9)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-684031 · Space group: Fd-3m (#227)

Materials Project API

Basic Information

Formula

Mg3(TiAl9)2

MP-ID

mp-684031

Elements

Sites

Density

2.7681

g/cm³

Volume

785.02

Å³

Cell a

10.3548

Cell b

10.3548

Cell c

10.3548

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fd-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Cubic F

Stability

Yes

Packing Fraction

0.7400

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
10.46	8.4549	33.3	(1,1,1)
10.46	8.4543	100.0	(1,0,0)
20.11	4.4153	8.2	(2,2,1)
20.11	4.4152	16.4	(2,1,0)
20.11	4.4151	8.2	(1,1,-1)
21.01	4.2275	3.7	(2,2,2)
21.02	4.2272	11.0	(2,0,0)
24.31	3.6609	10.1	(2,2,0)
26.53	3.3596	2.5	(3,2,2)
26.53	3.3595	1.6	(3,1,1)
26.53	3.3594	4.9	(2,0,-1)
34.65	2.5887	7.8	(2,2,4)
34.65	2.5887	15.5	(4,2,2)
34.65	2.5886	15.5	(2,0,-2)
34.65	2.5886	7.8	(2,-2,0)
36.29	2.4753	34.4	(4,3,2)
36.29	2.4752	28.7	(4,2,1)
36.29	2.4752	5.7	(1,4,2)
36.29	2.4752	22.9	(3,1,-1)
36.29	2.4752	11.5	(3,-1,1)
36.29	2.4752	34.4	(2,1,-2)
36.83	2.4407	10.8	(4,3,3)
36.83	2.4406	10.8	(4,1,1)
36.83	2.4405	10.8	(3,0,-1)

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Energy Properties

Formation Energy/atom

-0.15665

eV/atom

Energy/atom

-3.98721

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-7.1080

eV/atom

Volume/atom

17.07

Å³

c/a Ratio

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

79.394

GPa

G_VRH

51.059

GPa

Young's Modulus E

126.137

GPa

Poisson Ratio ν

0.235

Pugh Ratio K/G

1.555

Vickers Hardness Est.

8.911

GPa

Ductility

Ductile

Anisotropy

0.134

Lame λ

45.355

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Al · 0.783

Element Family

PostTransition-Noble

Solute Fraction

0.217

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.6699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

5.5695

J/mol·K

Ω Parameter

0.5690

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.917%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1006

smaller = more stable mixing

VEC

2.957

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-9.981

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6098

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.884

Family

Al-based Alloy

Matrix Element

Al · 0.783

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1340

Homogeneous Poisson ν

0.2350

Debye Temperature

550.3

Sound Velocity

4,759.9

m/s

Homogeneity

0.2350

Related Tasks

Related computation task IDs (2)

aaacbtor aaafzzur

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-684031

Reference Citation

The crystal structure and related material properties of Mg3(TiAl9)2 were obtained from the Materials Project database (MP-ID: mp-684031, 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

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Raw CIF Data

# generated using pymatgen
data_Mg3(TiAl9)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   10.35482037
_cell_length_b   10.35481991
_cell_length_c   10.35482064
_cell_angle_alpha   59.99663875
_cell_angle_beta   59.99663835
_cell_angle_gamma   59.99663390
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg3(TiAl9)2
_chemical_formula_sum   'Mg6 Ti4 Al36'
_cell_volume   785.01794831
_cell_formula_units_Z   2
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  0.25000064  0.25000025  0.24999912  1.0
  Mg  Mg1  1  0.62501346  0.12499601  0.12499531  1.0
  Mg  Mg2  1  0.12499514  0.62501335  0.12499561  1.0
  Mg  Mg3  1  -0.00000062  -0.00000024  0.00000092  1.0
  Mg  Mg4  1  0.12499586  0.12499481  0.12499580  1.0
  Mg  Mg5  1  0.12499557  0.12499569  0.62501352  1.0
  Ti  Ti6  1  0.62499658  0.12501005  0.62499654  1.0
  Ti  Ti7  1  0.62499666  0.62499669  0.12501004  1.0
  Ti  Ti8  1  0.62499654  0.62499656  0.62499662  1.0
  Ti  Ti9  1  0.12501021  0.62499660  0.62499648  1.0
  Al  Al10  1  0.45033872  0.18178563  0.45033834  1.0
  Al  Al11  1  0.88866978  0.88866994  0.61133014  1.0
  Al  Al12  1  0.88867045  0.61132946  0.61132944  1.0
  Al  Al13  1  0.18178557  0.45033882  0.45033840  1.0
  Al  Al14  1  0.36151185  0.63848808  0.36151215  1.0
  Al  Al15  1  0.33265205  0.79965137  0.06804629  1.0
  Al  Al16  1  0.91753725  0.18178681  0.45033723  1.0
  Al  Al17  1  0.45033815  0.91753753  0.45033771  1.0
  Al  Al18  1  0.79965172  0.06804635  0.33265145  1.0
  Al  Al19  1  0.63848804  0.36151182  0.36151225  1.0
  Al  Al20  1  0.63848866  0.36151124  0.63848862  1.0
  Al  Al21  1  0.33265150  0.79965078  0.79965133  1.0
  Al  Al22  1  0.79965137  0.33265215  0.06804615  1.0
  Al  Al23  1  0.79965086  0.33265156  0.79965128  1.0
  Al  Al24  1  0.45033765  0.91753686  0.18178677  1.0
  Al  Al25  1  0.63848869  0.63848872  0.36151128  1.0
  Al  Al26  1  0.91753757  0.45033821  0.45033771  1.0
  Al  Al27  1  0.06804608  0.33265192  0.79965176  1.0
  Al  Al28  1  0.36151128  0.63848869  0.63848862  1.0
  Al  Al29  1  0.45033741  0.18178660  0.91753751  1.0
  Al  Al30  1  0.33265174  0.06804614  0.79965185  1.0
  Al  Al31  1  0.18178688  0.91753707  0.45033731  1.0
  Al  Al32  1  0.18178656  0.45033754  0.91753738  1.0
  Al  Al33  1  0.61132946  0.88867053  0.61132948  1.0
  Al  Al34  1  0.06804640  0.79965154  0.33265161  1.0
  Al  Al35  1  0.79965028  0.79965020  0.06804754  1.0
  Al  Al36  1  0.91753696  0.45033773  0.18178666  1.0
  Al  Al37  1  0.61133005  0.88867004  0.88866972  1.0
  Al  Al38  1  0.88866992  0.61133006  0.88866985  1.0
  Al  Al39  1  0.45033874  0.45033880  0.18178545  1.0
  Al  Al40  1  0.61132942  0.61132941  0.88867039  1.0
  Al  Al41  1  0.45033793  0.45033804  0.91753777  1.0
  Al  Al42  1  0.06804740  0.79965024  0.79965065  1.0
  Al  Al43  1  0.36151209  0.36151202  0.63848800  1.0
  Al  Al44  1  0.79965111  0.79965102  0.33265125  1.0
  Al  Al45  1  0.79965034  0.06804731  0.79965072  1.0

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