Mg6TiSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021341 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiSb

MP-ID

mp-1021341

Elements

Sites

Density

3.0177

g/cm³

Volume

347.17

Å³

Cell a

5.0512

Cell b

6.4007

Cell c

10.7379

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
16.12	5.4981	62.0	(0,1,1)
16.51	5.3690	19.2	(0,0,2)
17.56	5.0512	11.1	(1,0,0)
23.92	3.7197	30.6	(1,1,1)
24.19	3.6789	23.1	(1,0,2)
27.88	3.2004	9.8	(0,2,0)
28.57	3.1240	7.5	(0,1,3)
32.57	2.7490	31.8	(0,2,2)
33.14	2.7034	4.8	(1,2,0)
33.38	2.6845	10.6	(0,0,4)
33.73	2.6569	23.3	(1,1,3)
35.55	2.5256	39.1	(2,0,0)
37.24	2.4146	100.0	(1,2,2)
37.96	2.3705	53.0	(1,0,4)
39.26	2.2950	13.2	(2,1,1)
39.43	2.2854	4.4	(2,0,2)
43.23	2.0927	5.5	(0,3,1)
44.03	2.0567	2.9	(0,2,4)
44.50	2.0360	4.0	(0,1,5)
45.77	1.9826	4.9	(2,2,0)
46.22	1.9640	4.2	(2,1,3)
47.00	1.9333	4.3	(1,3,1)
47.75	1.9049	7.8	(1,2,4)
48.19	1.8884	5.9	(1,1,5)

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Energy Properties

Formation Energy/atom

-0.01153

eV/atom

Energy/atom

-2.73745

eV/atom

Energy above Hull

0.1552

eV/atom

Uncorrected Energy

-2.7135

eV/atom

Volume/atom

21.70

Å³

c/a Ratio

2.1258

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4864

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.010040

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

1.0664

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.887%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2457

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.010

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.725

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgdfh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021341

Reference Citation

The crystal structure and related material properties of Mg6TiSb were obtained from the Materials Project database (MP-ID: mp-1021341, 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_Mg6TiSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.05115700
_cell_length_b   6.40074100
_cell_length_c   10.73789900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiSb
_chemical_formula_sum   'Mg12 Ti2 Sb2'
_cell_volume   347.16859864
_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  0.75650400  0.91931600  1.0
  Mg  Mg1  1  0.50000000  0.24349600  0.91931600  1.0
  Mg  Mg2  1  0.50000000  0.50000000  0.16497000  1.0
  Mg  Mg3  1  0.00000000  0.75237700  0.08417400  1.0
  Mg  Mg4  1  0.00000000  0.24762300  0.08417400  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.33342500  1.0
  Mg  Mg6  1  0.50000000  0.25650400  0.41931600  1.0
  Mg  Mg7  1  0.50000000  0.74349600  0.41931600  1.0
  Mg  Mg8  1  0.50000000  0.00000000  0.66497000  1.0
  Mg  Mg9  1  0.00000000  0.25237700  0.58417400  1.0
  Mg  Mg10  1  0.00000000  0.74762300  0.58417400  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.83342500  1.0
  Ti  Ti12  1  0.50000000  0.50000000  0.66890900  1.0
  Ti  Ti13  1  0.50000000  0.00000000  0.16890900  1.0
  Sb  Sb14  1  0.00000000  0.50000000  0.82571600  1.0
  Sb  Sb15  1  0.00000000  0.00000000  0.32571600  1.0

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