Mg14TiFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027878 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14TiFe

MP-ID

mp-1027878

Elements

Sites

Density

2.1525

g/cm³

Volume

342.51

Å³

Cell a

6.2992

Cell b

6.2992

Cell c

9.9675

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 22)

2θ	d (Å)	I	hkl
16.25	5.4552	16.0	(1,0,-1,0)
17.80	4.9837	3.3	(0,0,0,2)
24.19	3.6795	6.9	(1,0,-1,2)
28.34	3.1496	1.1	(2,-1,-1,0)
28.34	3.1496	2.1	(1,1,-2,0)
32.84	2.7276	38.1	(2,0,-2,0)
33.66	2.6625	3.7	(2,-1,-1,2)
36.04	2.4919	37.4	(0,0,0,4)
37.59	2.3927	100.0	(2,0,-2,2)
37.59	2.3927	50.0	(0,2,-2,2)
39.77	2.2666	3.0	(1,0,-1,4)
47.74	1.9053	4.5	(3,-1,-2,2)
49.55	1.8397	22.5	(2,0,-2,4)
58.62	1.5748	25.1	(4,-2,-2,0)
65.82	1.4188	25.9	(2,0,-2,6)
68.84	1.3638	3.9	(4,0,-4,0)
70.78	1.3312	27.2	(4,-2,-2,4)
71.76	1.3154	19.6	(4,0,-4,2)
73.16	1.2936	1.1	(3,-1,-2,6)
76.45	1.2459	3.6	(0,0,0,8)
80.24	1.1964	4.8	(4,0,-4,4)
85.73	1.1333	4.0	(2,0,-2,8)

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Energy Properties

Formation Energy/atom

0.15288

eV/atom

Energy/atom

-2.29662

eV/atom

Energy above Hull

0.2055

eV/atom

Uncorrected Energy

-2.2966

eV/atom

Volume/atom

21.41

Å³

c/a Ratio

1.5824

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.3400

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.012670

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

1.0935

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.484%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1342

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.672

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmnu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027878

Reference Citation

The crystal structure and related material properties of Mg14TiFe were obtained from the Materials Project database (MP-ID: mp-1027878, 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_Mg14TiFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.29915112
_cell_length_b   6.29915062
_cell_length_c   9.96745492
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000260
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiFe
_chemical_formula_sum   'Mg14 Ti1 Fe1'
_cell_volume   342.51446808
_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  0.16535397  0.83267649  0.12500000  1.0
  Mg  Mg1  1  0.17164538  0.83582219  0.62500000  1.0
  Mg  Mg2  1  0.66732351  0.33464603  0.12500000  1.0
  Mg  Mg3  1  0.66417781  0.32835462  0.62500000  1.0
  Mg  Mg4  1  0.66732351  0.83267649  0.12500000  1.0
  Mg  Mg5  1  0.66417781  0.83582219  0.62500000  1.0
  Mg  Mg6  1  0.32623204  0.17376796  0.36976801  1.0
  Mg  Mg7  1  0.32623204  0.17376796  0.88023199  1.0
  Mg  Mg8  1  0.32623204  0.65246507  0.36976801  1.0
  Mg  Mg9  1  0.32623204  0.65246507  0.88023199  1.0
  Mg  Mg10  1  0.84753493  0.17376796  0.36976801  1.0
  Mg  Mg11  1  0.84753493  0.17376796  0.88023199  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37857494  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87142506  1.0
  Ti  Ti14  1  0.16666700  0.33333300  0.62500000  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.12500000  1.0

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