Mg14TiCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027819 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiCu

MP-ID

mp-1027819

Elements

Sites

Density

2.1926

g/cm³

Volume

342.08

Å³

Cell a

6.2847

Cell b

6.2847

Cell c

10.0007

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Packing Fraction

0.7405

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
8.84	10.0007	1.3	(0,0,0,1)
16.29	5.4427	12.8	(1,0,-1,0)
17.74	5.0004	2.8	(0,0,0,2)
18.56	4.7806	1.6	(1,0,-1,1)
24.17	3.6823	6.4	(1,0,-1,2)
28.40	3.1424	1.9	(1,1,-2,0)
32.91	2.7214	25.6	(2,0,-2,0)
33.69	2.6606	1.1	(2,-1,-1,2)
33.69	2.6606	2.2	(1,1,-2,2)
35.92	2.5002	25.3	(0,0,0,4)
37.63	2.3903	100.0	(2,0,-2,2)
39.67	2.2719	2.6	(1,0,-1,4)
46.41	1.9565	1.3	(2,-1,-1,4)
47.81	1.9025	3.7	(3,-1,-2,2)
49.51	1.8411	15.3	(2,0,-2,4)
58.77	1.5712	16.7	(4,-2,-2,0)
65.69	1.4214	11.7	(2,0,-2,6)
65.69	1.4214	5.9	(0,2,-2,6)
69.02	1.3607	1.7	(4,0,-4,0)
70.83	1.3303	6.1	(4,-2,-2,4)
70.83	1.3303	12.1	(2,2,-4,4)
71.91	1.3129	8.7	(4,0,-4,2)
71.91	1.3129	4.4	(0,4,-4,2)
76.15	1.2501	2.4	(0,0,0,8)

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Energy Properties

Formation Energy/atom

0.08826

eV/atom

Energy/atom

-2.08807

eV/atom

Energy above Hull

0.1085

eV/atom

Uncorrected Energy

-2.0881

eV/atom

Volume/atom

21.38

Å³

c/a Ratio

1.5913

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.7811

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002280

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

5.3189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1498

smaller = more stable mixing

VEC

2.688

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.734

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmln

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027819

Reference Citation

The crystal structure and related material properties of Mg14TiCu were obtained from the Materials Project database (MP-ID: mp-1027819, 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_Mg14TiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28470733
_cell_length_b   6.28470684
_cell_length_c   10.00071404
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000265
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiCu
_chemical_formula_sum   'Mg14 Ti1 Cu1'
_cell_volume   342.08317251
_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  0.16460158  0.83230029  0.12500000  1.0
  Mg  Mg1  1  0.17329039  0.83664469  0.62500000  1.0
  Mg  Mg2  1  0.66769971  0.33539842  0.12500000  1.0
  Mg  Mg3  1  0.66335531  0.32670961  0.62500000  1.0
  Mg  Mg4  1  0.66769971  0.83230029  0.12500000  1.0
  Mg  Mg5  1  0.66335531  0.83664469  0.62500000  1.0
  Mg  Mg6  1  0.32655381  0.17344619  0.37081109  1.0
  Mg  Mg7  1  0.32655381  0.17344619  0.87918891  1.0
  Mg  Mg8  1  0.32655381  0.65310861  0.37081109  1.0
  Mg  Mg9  1  0.32655381  0.65310861  0.87918891  1.0
  Mg  Mg10  1  0.84689139  0.17344619  0.37081109  1.0
  Mg  Mg11  1  0.84689139  0.17344619  0.87918891  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37812739  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87187261  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.62500000  1.0
  Cu  Cu15  1  0.16666700  0.33333300  0.12500000  1.0

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