Mg14ZrFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1028010 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14ZrFe

MP-ID

mp-1028010

Elements

Sites

Density

2.3389

g/cm³

Volume

346.00

Å³

Cell a

6.3638

Cell b

6.1720

Cell c

10.0725

α Angle

90.00

β Angle

90.00

γ Angle

119.01

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
8.78	10.0725	52.1	(0,0,1)
15.92	5.5655	14.0	(1,0,0)
16.42	5.3978	1.0	(1,-1,0)
16.42	5.3978	1.0	(0,1,0)
17.61	5.0363	9.8	(0,0,2)
18.21	4.8714	17.8	(1,0,1)
18.65	4.7577	1.5	(1,-1,1)
18.65	4.7577	1.5	(0,1,1)
23.83	3.7343	7.7	(1,0,2)
24.17	3.6823	2.3	(1,-1,2)
26.55	3.3575	1.7	(0,0,3)
28.93	3.0860	2.8	(1,-2,0)
29.46	3.0324	1.8	(2,-1,1)
30.29	2.9506	4.9	(1,-2,1)
31.11	2.8749	4.3	(1,0,3)
31.38	2.8510	2.3	(1,-1,3)
32.17	2.7828	11.7	(2,0,0)
33.19	2.6989	31.3	(2,-2,0)
33.32	2.6888	1.1	(2,-1,2)
33.41	2.6823	3.3	(2,0,1)
34.07	2.6313	3.7	(1,-2,2)
34.40	2.6069	6.6	(2,-2,1)
35.65	2.5181	40.0	(0,0,4)
36.90	2.4357	60.4	(2,0,2)

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Energy Properties

Formation Energy/atom

0.10872

eV/atom

Energy/atom

-2.38154

eV/atom

Energy above Hull

0.1353

eV/atom

Uncorrected Energy

-2.3815

eV/atom

Volume/atom

21.62

Å³

c/a Ratio

1.5828

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.8584

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.005370

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

4.9028

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.213%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1256

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.828

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.732

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmsw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1028010

Reference Citation

The crystal structure and related material properties of Mg14ZrFe were obtained from the Materials Project database (MP-ID: mp-1028010, 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_Mg14ZrFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.36383127
_cell_length_b   6.17199988
_cell_length_c   10.07253378
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.00776016
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrFe
_chemical_formula_sum   'Mg14 Zr1 Fe1'
_cell_volume   345.99509837
_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  0.16772072  0.33385986  0.62500000  1.0
  Mg  Mg1  1  0.16387547  0.83193724  0.62500000  1.0
  Mg  Mg2  1  0.65437602  0.31979313  0.12500000  1.0
  Mg  Mg3  1  0.66350628  0.33425389  0.62500000  1.0
  Mg  Mg4  1  0.65437602  0.83458189  0.12500000  1.0
  Mg  Mg5  1  0.66350628  0.82925139  0.62500000  1.0
  Mg  Mg6  1  0.33183490  0.16238009  0.36642154  1.0
  Mg  Mg7  1  0.33183490  0.16238009  0.88357846  1.0
  Mg  Mg8  1  0.33183490  0.66945581  0.36642154  1.0
  Mg  Mg9  1  0.33183490  0.66945581  0.88357846  1.0
  Mg  Mg10  1  0.84041765  0.17020933  0.37781463  1.0
  Mg  Mg11  1  0.84041765  0.17020933  0.87218537  1.0
  Mg  Mg12  1  0.85218346  0.67609223  0.35786457  1.0
  Mg  Mg13  1  0.85218346  0.67609223  0.89213543  1.0
  Zr  Zr14  1  0.15123068  0.32561484  0.12500000  1.0
  Fe  Fe15  1  0.16886673  0.83443286  0.12500000  1.0

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