Mg14TiCr

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1026434 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiCr

MP-ID

mp-1026434

Elements

Sites

Density

2.0873

g/cm³

Volume

350.14

Å³

Cell a

6.3239

Cell b

6.3239

Cell c

10.1098

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 20)

2θ	d (Å)	I	hkl
16.18	5.4767	8.4	(1,0,-1,0)
17.54	5.0549	1.9	(0,0,0,2)
23.96	3.7145	4.3	(1,0,-1,2)
28.22	3.1620	1.8	(2,-1,-1,0)
32.70	2.7383	16.7	(2,0,-2,0)
32.70	2.7383	8.4	(0,2,-2,0)
33.43	2.6807	2.1	(2,-1,-1,2)
35.52	2.5275	25.6	(0,0,0,4)
37.35	2.4078	100.0	(2,0,-2,2)
39.26	2.2949	1.6	(1,0,-1,4)
47.46	1.9156	2.1	(3,-1,-2,2)
49.05	1.8573	15.1	(2,0,-2,4)
58.37	1.5810	16.7	(4,-2,-2,0)
64.99	1.4351	17.8	(2,0,-2,6)
68.54	1.3692	1.7	(4,0,-4,0)
70.22	1.3404	18.4	(4,-2,-2,4)
71.37	1.3216	13.1	(4,0,-4,2)
75.18	1.2637	2.5	(0,0,0,8)
79.64	1.2039	3.2	(4,0,-4,4)
84.42	1.1474	2.7	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.14572

eV/atom

Energy/atom

-2.37772

eV/atom

Energy above Hull

0.1556

eV/atom

Uncorrected Energy

-2.3777

eV/atom

Volume/atom

21.88

Å³

c/a Ratio

1.5987

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.8247

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016640

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

5.8165

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.194%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.0982

smaller = more stable mixing

VEC

2.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.706

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgkkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026434

Reference Citation

The crystal structure and related material properties of Mg14TiCr were obtained from the Materials Project database (MP-ID: mp-1026434, 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_Mg14TiCr
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.32391923
_cell_length_b   6.32391872
_cell_length_c   10.10982158
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000261
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiCr
_chemical_formula_sum   'Mg14 Ti1 Cr1'
_cell_volume   350.14401336
_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  0.17031639  0.83515770  0.12500000  1.0
  Mg  Mg1  1  0.16745420  0.83372660  0.62500000  1.0
  Mg  Mg2  1  0.66484230  0.32968361  0.12500000  1.0
  Mg  Mg3  1  0.66627340  0.33254580  0.62500000  1.0
  Mg  Mg4  1  0.66484230  0.83515770  0.12500000  1.0
  Mg  Mg5  1  0.66627340  0.83372660  0.62500000  1.0
  Mg  Mg6  1  0.32863755  0.17136245  0.37521305  1.0
  Mg  Mg7  1  0.32863755  0.17136245  0.87478695  1.0
  Mg  Mg8  1  0.32863755  0.65727610  0.37521305  1.0
  Mg  Mg9  1  0.32863755  0.65727610  0.87478695  1.0
  Mg  Mg10  1  0.84272390  0.17136245  0.37521305  1.0
  Mg  Mg11  1  0.84272390  0.17136245  0.87478695  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37351336  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87648664  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.12500000  1.0
  Cr  Cr15  1  0.16666700  0.33333300  0.62500000  1.0

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