Mg6TiCr

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1021354 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiCr

MP-ID

mp-1021354

Elements

Sites

Density

2.4481

g/cm³

Volume

166.65

Å³

Cell a

6.2240

Cell b

6.1960

Cell c

4.9826

α Angle

90.00

β Angle

90.00

γ Angle

119.85

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
16.42	5.3983	13.5	(1,0,0)
17.80	4.9826	9.3	(0,0,1)
24.31	3.6614	7.2	(1,0,1)
28.82	3.0980	2.8	(1,-2,0)
33.19	2.6991	13.6	(2,0,0)
33.35	2.6870	26.7	(2,-2,0)
34.08	2.6309	3.4	(1,-2,1)
36.05	2.4913	38.5	(0,0,2)
37.91	2.3733	50.2	(2,0,1)
38.05	2.3650	100.0	(2,-2,1)
39.85	2.2620	2.5	(1,0,2)
46.79	1.9414	1.2	(1,-2,2)
48.31	1.8840	1.6	(3,-2,1)
48.31	1.8840	1.6	(1,2,1)
49.81	1.8307	8.0	(2,0,2)
49.92	1.8269	7.9	(2,-2,2)
49.92	1.8269	7.9	(0,2,2)
59.40	1.5560	8.1	(4,-2,0)
59.40	1.5560	8.1	(2,2,0)
59.70	1.5490	8.1	(2,-4,0)
66.05	1.4145	8.7	(2,0,3)
66.14	1.4128	17.5	(2,-2,3)
69.67	1.3496	1.3	(4,0,0)
70.03	1.3435	2.6	(4,-4,0)

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Energy Properties

Formation Energy/atom

0.24766

eV/atom

Energy/atom

-3.16876

eV/atom

Energy above Hull

0.2674

eV/atom

Uncorrected Energy

-3.1688

eV/atom

Volume/atom

20.83

Å³

c/a Ratio

0.8005

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5597

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015360

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

7.6954

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.021%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1291

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.960

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.650

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacgcww

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1021354

Reference Citation

The crystal structure and related material properties of Mg6TiCr were obtained from the Materials Project database (MP-ID: mp-1021354, 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_Mg6TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.22403119
_cell_length_b   6.19594526
_cell_length_c   4.98259856
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.85084474
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiCr
_chemical_formula_sum   'Mg6 Ti1 Cr1'
_cell_volume   166.65434519
_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  0.66568014  0.33119259  0.25000000  1.0
  Mg  Mg1  1  0.66568014  0.83448655  0.25000000  1.0
  Mg  Mg2  1  0.32501906  0.16246335  0.75000000  1.0
  Mg  Mg3  1  0.32501906  0.66255671  0.75000000  1.0
  Mg  Mg4  1  0.84164742  0.17082421  0.75000000  1.0
  Mg  Mg5  1  0.84173671  0.67086886  0.75000000  1.0
  Ti  Ti6  1  0.16694865  0.33347382  0.25000000  1.0
  Cr  Cr7  1  0.16826881  0.83413391  0.25000000  1.0

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