YMg14Fe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028094 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

YMg14Fe

MP-ID

mp-1028094

Elements

Sites

Density

2.2264

g/cm³

Volume

361.76

Å³

Cell a

6.3962

Cell b

6.3962

Cell c

10.2105

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
16.00	5.5393	14.9	(1,0,-1,0)
16.00	5.5393	7.5	(0,1,-1,0)
17.37	5.1052	5.9	(0,0,0,2)
18.22	4.8689	2.3	(1,0,-1,1)
23.70	3.7540	14.7	(1,0,-1,2)
27.90	3.1981	5.4	(2,-1,-1,0)
29.26	3.0519	1.4	(2,-1,-1,1)
30.83	2.8998	2.0	(1,0,-1,3)
32.32	2.7696	26.8	(2,0,-2,0)
33.05	2.7102	2.2	(2,-1,-1,2)
33.05	2.7102	4.4	(1,1,-2,2)
35.16	2.5526	24.5	(0,0,0,4)
36.92	2.4345	100.0	(2,0,-2,2)
38.85	2.3183	4.6	(1,0,-1,4)
43.21	2.0936	1.7	(2,1,-3,0)
45.46	1.9950	2.8	(2,-1,-1,4)
46.90	1.9371	2.0	(3,-1,-2,2)
46.90	1.9371	4.0	(2,1,-3,2)
48.50	1.8770	16.2	(2,0,-2,4)
49.36	1.8464	1.1	(3,0,-3,0)
52.72	1.7363	1.7	(3,0,-3,2)
56.58	1.6267	1.3	(1,0,-1,6)
56.88	1.6188	2.1	(3,-1,-2,4)
57.65	1.5990	17.1	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.11736

eV/atom

Energy/atom

-2.24549

eV/atom

Energy above Hull

0.1317

eV/atom

Uncorrected Energy

-2.2455

eV/atom

Volume/atom

22.61

Å³

c/a Ratio

1.5963

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.1295

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.008650

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

1.4642

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.173%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1292

smaller = more stable mixing

VEC

2.438

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.719

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.735

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmwc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028094

Reference Citation

The crystal structure and related material properties of YMg14Fe were obtained from the Materials Project database (MP-ID: mp-1028094, 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_YMg14Fe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39617054
_cell_length_b   6.39617002
_cell_length_c   10.21044691
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000271
_symmetry_Int_Tables_number   1
_chemical_formula_structural   YMg14Fe
_chemical_formula_sum   'Y1 Mg14 Fe1'
_cell_volume   361.75571875
_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
  Y  Y0  1  0.16666700  0.33333300  0.12500000  1.0
  Mg  Mg1  1  0.17816014  0.83907957  0.12500000  1.0
  Mg  Mg2  1  0.16216988  0.83108444  0.62500000  1.0
  Mg  Mg3  1  0.66092043  0.32183986  0.12500000  1.0
  Mg  Mg4  1  0.66891556  0.33783012  0.62500000  1.0
  Mg  Mg5  1  0.66092043  0.83907957  0.12500000  1.0
  Mg  Mg6  1  0.66891556  0.83108444  0.62500000  1.0
  Mg  Mg7  1  0.32902291  0.17097709  0.38932884  1.0
  Mg  Mg8  1  0.32902291  0.17097709  0.86067116  1.0
  Mg  Mg9  1  0.32902291  0.65804682  0.38932884  1.0
  Mg  Mg10  1  0.32902291  0.65804682  0.86067116  1.0
  Mg  Mg11  1  0.84195318  0.17097709  0.38932884  1.0
  Mg  Mg12  1  0.84195318  0.17097709  0.86067116  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.36759937  1.0
  Mg  Mg14  1  0.83333300  0.66666700  0.88240063  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.62500000  1.0

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