Mg14TiFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027989 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14TiFe

MP-ID

mp-1027989

Elements

Sites

Density

2.1960

g/cm³

Volume

335.73

Å³

Cell a

6.2901

Cell b

6.1158

Cell c

9.9869

α Angle

90.00

β Angle

90.00

γ Angle

119.09

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
8.85	9.9869	28.4	(0,0,1)
16.12	5.4968	6.9	(1,0,0)
17.76	4.9935	4.1	(0,0,2)
18.42	4.8155	7.4	(1,0,1)
24.08	3.6961	2.1	(1,0,2)
29.20	3.0579	1.1	(1,-2,0)
30.57	2.9239	1.5	(1,-2,1)
31.42	2.8475	1.3	(1,0,3)
32.58	2.7484	11.3	(2,0,0)
33.54	2.6722	14.6	(2,-2,0)
33.54	2.6722	14.6	(0,2,0)
34.39	2.6078	1.3	(1,-2,2)
34.75	2.5814	2.2	(2,-2,1)
35.97	2.4967	39.4	(0,0,4)
37.35	2.4078	58.9	(2,0,2)
38.20	2.3561	100.0	(2,-2,2)
39.65	2.2732	1.2	(1,0,4)
40.04	2.2520	1.3	(1,-2,3)
42.66	2.1194	2.1	(2,0,3)
43.42	2.0839	3.1	(2,-2,3)
45.41	1.9974	1.6	(0,0,5)
49.31	1.8480	6.5	(2,0,4)
49.99	1.8243	17.2	(2,-2,4)
57.62	1.5999	1.0	(2,-2,5)

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Energy Properties

Formation Energy/atom

0.16266

eV/atom

Energy/atom

-2.28684

eV/atom

Energy above Hull

0.2153

eV/atom

Uncorrected Energy

-2.2868

eV/atom

Volume/atom

20.98

Å³

c/a Ratio

1.5877

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5936

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001770

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

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

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.679

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmsb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027989

Reference Citation

The crystal structure and related material properties of Mg14TiFe were obtained from the Materials Project database (MP-ID: mp-1027989, 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   6.29007290
_cell_length_b   6.11577672
_cell_length_c   9.98691788
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.08753114
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14TiFe
_chemical_formula_sum   'Mg14 Ti1 Fe1'
_cell_volume   335.72957784
_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  0.16497812  0.33248856  0.62500000  1.0
  Mg  Mg1  1  0.16890513  0.83445206  0.62500000  1.0
  Mg  Mg2  1  0.66129558  0.33595772  0.12500000  1.0
  Mg  Mg3  1  0.66274548  0.32929648  0.62500000  1.0
  Mg  Mg4  1  0.66129558  0.82533686  0.12500000  1.0
  Mg  Mg5  1  0.66274548  0.83344800  0.62500000  1.0
  Mg  Mg6  1  0.32714562  0.16760745  0.35885470  1.0
  Mg  Mg7  1  0.32714562  0.16760745  0.89114530  1.0
  Mg  Mg8  1  0.32714562  0.65953916  0.35885470  1.0
  Mg  Mg9  1  0.32714562  0.65953916  0.89114530  1.0
  Mg  Mg10  1  0.85387854  0.17693977  0.35748215  1.0
  Mg  Mg11  1  0.85387854  0.17693977  0.89251785  1.0
  Mg  Mg12  1  0.84406817  0.67203459  0.37526671  1.0
  Mg  Mg13  1  0.84406817  0.67203459  0.87473329  1.0
  Ti  Ti14  1  0.15184786  0.82592343  0.12500000  1.0
  Fe  Fe15  1  0.16171088  0.33085494  0.12500000  1.0

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