Mg6TiNb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021344 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiNb

MP-ID

mp-1021344

Elements

Sites

Density

2.8440

g/cm³

Volume

334.68

Å³

Cell a

5.0272

Cell b

6.1028

Cell c

10.9088

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
16.25	5.4544	32.7	(0,0,2)
16.65	5.3260	14.1	(0,1,1)
17.64	5.0272	22.8	(1,0,0)
24.07	3.6966	18.1	(1,0,2)
24.35	3.6558	10.6	(1,1,1)
28.58	3.1238	3.8	(0,1,3)
29.27	3.0514	6.5	(0,2,0)
32.84	2.7272	15.6	(0,0,4)
33.66	2.6630	30.6	(0,2,2)
33.78	2.6533	4.8	(1,1,3)
34.38	2.6085	8.3	(1,2,0)
35.72	2.5136	39.7	(2,0,0)
37.52	2.3972	53.6	(1,0,4)
38.25	2.3532	100.0	(1,2,2)
39.47	2.2828	6.6	(2,0,2)
39.65	2.2732	3.3	(2,1,1)
44.08	2.0544	1.1	(0,1,5)
44.56	2.0334	2.7	(0,2,4)
46.37	1.9583	2.1	(2,1,3)
46.83	1.9401	3.3	(2,2,0)
47.83	1.9018	2.1	(1,1,5)
48.28	1.8851	8.4	(1,2,4)
49.02	1.8582	1.9	(1,3,1)
49.30	1.8483	9.4	(2,0,4)

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Energy Properties

Formation Energy/atom

0.25525

eV/atom

Energy/atom

-3.21721

eV/atom

Energy above Hull

0.2553

eV/atom

Uncorrected Energy

-3.2172

eV/atom

Volume/atom

20.92

Å³

c/a Ratio

2.1700

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.6258

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.013820

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

0.658

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdfq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021344

Reference Citation

The crystal structure and related material properties of Mg6TiNb were obtained from the Materials Project database (MP-ID: mp-1021344, 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   5.02716800
_cell_length_b   6.10278800
_cell_length_c   10.90879200
_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   334.67890821
_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  0.50000000  0.25083500  0.41810100  1.0
  Mg  Mg1  1  0.50000000  0.74916500  0.41810100  1.0
  Mg  Mg2  1  0.00000000  0.74697200  0.08964200  1.0
  Mg  Mg3  1  0.00000000  0.25302800  0.08964200  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32686500  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32436600  1.0
  Mg  Mg6  1  0.50000000  0.75083500  0.91810100  1.0
  Mg  Mg7  1  0.50000000  0.24916500  0.91810100  1.0
  Mg  Mg8  1  0.00000000  0.24697200  0.58964200  1.0
  Mg  Mg9  1  0.00000000  0.75302800  0.58964200  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82686500  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82436600  1.0
  Ti  Ti12  1  0.50000000  0.00000000  0.16659300  1.0
  Ti  Ti13  1  0.50000000  0.50000000  0.66659300  1.0
  Nb  Nb14  1  0.50000000  0.50000000  0.16668700  1.0
  Nb  Nb15  1  0.50000000  0.00000000  0.66668700  1.0

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