Mg6TiNb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021352 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiNb

MP-ID

mp-1021352

Elements

Sites

Density

2.8597

g/cm³

Volume

332.84

Å³

Cell a

4.8635

Cell b

6.0948

Cell c

11.2288

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Amm2

Point Group

mm2

Crystal System

Orthorhombic

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
15.78	5.6144	41.6	(0,0,2)
16.55	5.3566	84.1	(0,1,1)
18.24	4.8635	8.3	(1,0,0)
24.21	3.6760	12.6	(1,0,2)
24.73	3.6008	16.3	(1,1,1)
27.97	3.1895	18.1	(0,1,3)
29.31	3.0474	9.9	(0,2,0)
31.88	2.8072	2.0	(0,0,4)
33.46	2.6783	70.5	(0,2,2)
33.60	2.6671	16.3	(1,1,3)
34.74	2.5824	3.4	(1,2,0)
36.97	2.4317	54.4	(2,0,0)
36.97	2.4313	98.7	(1,0,4)
38.37	2.3461	100.0	(1,2,2)
40.42	2.2314	7.4	(2,0,2)
40.75	2.2143	16.2	(2,1,1)
42.92	2.1073	3.3	(0,1,5)
43.85	2.0647	3.9	(0,2,4)
45.37	1.9992	4.8	(0,3,1)
46.99	1.9338	8.4	(2,1,3)
46.99	1.9336	15.0	(1,1,5)
47.86	1.9008	4.8	(2,2,0)
47.86	1.9005	8.5	(1,2,4)
49.28	1.8490	3.6	(1,3,1)

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Energy Properties

Formation Energy/atom

0.17437

eV/atom

Energy/atom

-3.29808

eV/atom

Energy above Hull

0.1744

eV/atom

Uncorrected Energy

-3.2981

eV/atom

Volume/atom

20.80

Å³

c/a Ratio

2.3088

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0001

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

1.9661

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.736%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1136

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.977

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.712

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdfp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021352

Reference Citation

The crystal structure and related material properties of Mg6TiNb were obtained from the Materials Project database (MP-ID: mp-1021352, 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_Mg6TiNb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.86348100
_cell_length_b   6.09481600
_cell_length_c   11.22881500
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiNb
_chemical_formula_sum   'Mg12 Ti2 Nb2'
_cell_volume   332.84477918
_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  0.00000000  0.25797500  0.07470300  1.0
  Mg  Mg1  1  0.00000000  0.74202500  0.07470300  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32646300  1.0
  Mg  Mg3  1  0.50000000  0.74335700  0.42650600  1.0
  Mg  Mg4  1  0.50000000  0.25664300  0.42650600  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.17273900  1.0
  Mg  Mg6  1  0.00000000  0.75797500  0.57470300  1.0
  Mg  Mg7  1  0.00000000  0.24202500  0.57470300  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82646300  1.0
  Mg  Mg9  1  0.50000000  0.24335700  0.92650600  1.0
  Mg  Mg10  1  0.50000000  0.75664300  0.92650600  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.67273900  1.0
  Ti  Ti12  1  0.00000000  0.50000000  0.29915400  1.0
  Ti  Ti13  1  0.00000000  0.00000000  0.79915400  1.0
  Nb  Nb14  1  0.50000000  0.50000000  0.19922400  1.0
  Nb  Nb15  1  0.50000000  0.00000000  0.69922400  1.0

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