Mg6TiCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022105 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6TiCu

MP-ID

mp-1022105

Elements

Sites

Density

2.6677

g/cm³

Volume

320.24

Å³

Cell a

4.8465

Cell b

6.1481

Cell c

10.7476

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
16.50	5.3738	19.4	(0,0,2)
16.61	5.3366	3.3	(0,1,1)
18.31	4.8465	12.8	(1,0,0)
24.74	3.5990	10.5	(1,0,2)
24.82	3.5878	2.2	(1,1,1)
29.05	3.0741	4.2	(0,2,0)
33.35	2.6869	14.2	(0,0,4)
33.59	2.6683	28.9	(0,2,2)
34.38	2.6087	1.2	(1,1,3)
34.55	2.5959	5.2	(1,2,0)
37.10	2.4233	36.7	(2,0,0)
38.30	2.3499	51.3	(1,0,4)
38.51	2.3375	100.0	(1,2,2)
40.85	2.2090	3.8	(2,0,2)
44.80	2.0230	1.6	(0,2,4)
47.79	1.9031	1.9	(2,2,0)
48.78	1.8669	5.1	(1,2,4)
50.73	1.7995	8.1	(2,0,4)
50.90	1.7939	16.6	(2,2,2)
54.62	1.6802	1.3	(1,0,6)
59.53	1.5530	1.2	(2,2,4)
59.75	1.5477	16.5	(0,2,6)
60.21	1.5370	8.2	(0,4,0)
63.05	1.4743	1.6	(1,2,6)

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Energy Properties

Formation Energy/atom

0.14682

eV/atom

Energy/atom

-2.57536

eV/atom

Energy above Hull

0.1874

eV/atom

Uncorrected Energy

-2.5754

eV/atom

Volume/atom

20.02

Å³

c/a Ratio

2.2176

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1193

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.009740

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

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

7.2062

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.021%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1990

smaller = more stable mixing

VEC

3.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.938

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgegt

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022105

Reference Citation

The crystal structure and related material properties of Mg6TiCu were obtained from the Materials Project database (MP-ID: mp-1022105, 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_Mg6TiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.84651800
_cell_length_b   6.14810200
_cell_length_c   10.74756200
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6TiCu
_chemical_formula_sum   'Mg12 Ti2 Cu2'
_cell_volume   320.24389053
_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  0.25354600  0.41801500  1.0
  Mg  Mg1  1  0.50000000  0.74645400  0.41801500  1.0
  Mg  Mg2  1  0.00000000  0.75309000  0.08788700  1.0
  Mg  Mg3  1  0.00000000  0.24691000  0.08788700  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.32623500  1.0
  Mg  Mg5  1  0.00000000  0.50000000  0.32889100  1.0
  Mg  Mg6  1  0.50000000  0.75354600  0.91801500  1.0
  Mg  Mg7  1  0.50000000  0.24645400  0.91801500  1.0
  Mg  Mg8  1  0.00000000  0.25309000  0.58788700  1.0
  Mg  Mg9  1  0.00000000  0.74691000  0.58788700  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.82623500  1.0
  Mg  Mg11  1  0.00000000  0.00000000  0.82889100  1.0
  Ti  Ti12  1  0.50000000  0.50000000  0.16809000  1.0
  Ti  Ti13  1  0.50000000  0.00000000  0.66809000  1.0
  Cu  Cu14  1  0.50000000  0.00000000  0.16497500  1.0
  Cu  Cu15  1  0.50000000  0.50000000  0.66497500  1.0

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