Mg14TiCu

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027850 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14TiCu

MP-ID

mp-1027850

Elements

Sites

Density

2.2000

g/cm³

Volume

340.93

Å³

Cell a

6.2853

Cell b

6.2439

Cell c

10.0095

α Angle

90.00

β Angle

90.00

γ Angle

119.78

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
8.83	10.0095	27.1	(0,0,1)
16.25	5.4551	6.6	(1,0,0)
16.36	5.4192	1.0	(1,-1,0)
17.72	5.0048	4.5	(0,0,2)
18.52	4.7899	8.3	(1,0,1)
18.62	4.7656	1.7	(1,-1,1)
24.13	3.6878	3.3	(1,0,2)
28.59	3.1219	1.4	(1,-2,0)
29.98	2.9803	2.2	(1,-2,1)
31.43	2.8463	1.7	(1,0,3)
32.84	2.7276	12.7	(2,0,0)
33.06	2.7096	26.1	(2,-2,0)
33.84	2.6488	1.7	(1,-2,2)
34.07	2.6316	1.4	(2,0,1)
34.29	2.6155	2.8	(2,-2,1)
35.89	2.5024	37.8	(0,0,4)
37.55	2.3950	51.3	(2,0,2)
37.75	2.3828	100.0	(2,-2,2)
39.53	2.2796	1.5	(1,-2,3)
39.62	2.2745	1.3	(1,0,4)
42.82	2.1117	1.5	(2,0,3)
43.00	2.1034	3.0	(2,-2,3)
45.30	2.0019	1.3	(0,0,5)
49.43	1.8439	7.5	(2,0,4)

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Energy Properties

Formation Energy/atom

0.08814

eV/atom

Energy/atom

-2.08819

eV/atom

Energy above Hull

0.1084

eV/atom

Uncorrected Energy

-2.0882

eV/atom

Volume/atom

21.31

Å³

c/a Ratio

1.5925

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.9555

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.002800

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)

aaacgmms

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027850

Reference Citation

The crystal structure and related material properties of Mg14TiCu were obtained from the Materials Project database (MP-ID: mp-1027850, 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_Mg14TiCu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28526622
_cell_length_b   6.24388976
_cell_length_c   10.00949425
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.78247634
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiCu
_chemical_formula_sum   'Mg14 Ti1 Cu1'
_cell_volume   340.93331309
_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  0.16759882  0.33379891  0.62500000  1.0
  Mg  Mg1  1  0.16931699  0.83465800  0.62500000  1.0
  Mg  Mg2  1  0.66238398  0.33813645  0.12500000  1.0
  Mg  Mg3  1  0.66520575  0.33147140  0.62500000  1.0
  Mg  Mg4  1  0.66238398  0.82424653  0.12500000  1.0
  Mg  Mg5  1  0.66520575  0.83373335  0.62500000  1.0
  Mg  Mg6  1  0.32753805  0.16448123  0.36344567  1.0
  Mg  Mg7  1  0.32753805  0.16448123  0.88655433  1.0
  Mg  Mg8  1  0.32753805  0.66305782  0.36344567  1.0
  Mg  Mg9  1  0.32753805  0.66305782  0.88655433  1.0
  Mg  Mg10  1  0.84227607  0.17113854  0.36393615  1.0
  Mg  Mg11  1  0.84227607  0.17113854  0.88606385  1.0
  Mg  Mg12  1  0.84035763  0.67017932  0.37371041  1.0
  Mg  Mg13  1  0.84035763  0.67017932  0.87628959  1.0
  Ti  Ti14  1  0.15776743  0.82888322  0.12500000  1.0
  Cu  Cu15  1  0.17471767  0.33735834  0.12500000  1.0

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