Mg14ZrFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1027991 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14ZrFe

MP-ID

mp-1027991

Elements

Sites

Density

2.3695

g/cm³

Volume

341.52

Å³

Cell a

6.2723

Cell b

6.2723

Cell c

10.0239

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
8.82	10.0239	1.3	(0,0,0,1)
16.32	5.4320	25.8	(1,0,-1,0)
17.70	5.0119	6.3	(0,0,0,2)
18.58	4.7758	2.6	(1,0,-1,1)
24.16	3.6835	14.1	(1,0,-1,2)
28.46	3.1361	5.8	(2,-1,-1,0)
29.85	2.9931	1.7	(2,-1,-1,1)
31.43	2.8460	2.4	(1,0,-1,3)
32.98	2.7160	27.1	(2,0,-2,0)
33.71	2.6586	6.9	(2,-1,-1,2)
34.20	2.6215	1.1	(2,0,-2,1)
35.83	2.5060	24.6	(0,0,0,4)
37.67	2.3879	100.0	(2,0,-2,2)
39.61	2.2755	5.2	(1,0,-1,4)
44.11	2.0531	2.2	(3,-1,-2,0)
46.38	1.9577	3.0	(2,-1,-1,4)
47.88	1.8999	4.8	(3,-1,-2,2)
47.88	1.8999	2.4	(1,2,-3,2)
49.49	1.8418	16.2	(2,0,-2,4)
53.83	1.7029	1.9	(3,0,-3,2)
57.73	1.5968	1.2	(1,0,-1,6)
58.08	1.5882	1.2	(2,1,-3,4)
58.90	1.5681	5.6	(4,-2,-2,0)
58.90	1.5681	11.1	(2,2,-4,0)

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Energy Properties

Formation Energy/atom

0.17377

eV/atom

Energy/atom

-2.31650

eV/atom

Energy above Hull

0.2003

eV/atom

Uncorrected Energy

-2.3165

eV/atom

Volume/atom

21.35

Å³

c/a Ratio

1.5981

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0202

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000060

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

0.689

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgmsd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027991

Reference Citation

The crystal structure and related material properties of Mg14ZrFe were obtained from the Materials Project database (MP-ID: mp-1027991, 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   6.27228027
_cell_length_b   6.27227978
_cell_length_c   10.02386599
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000266
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14ZrFe
_chemical_formula_sum   'Mg14 Zr1 Fe1'
_cell_volume   341.52047821
_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  0.17705726  0.83852813  0.12500000  1.0
  Mg  Mg1  1  0.16172327  0.83086113  0.62500000  1.0
  Mg  Mg2  1  0.66147187  0.32294274  0.12500000  1.0
  Mg  Mg3  1  0.66913887  0.33827673  0.62500000  1.0
  Mg  Mg4  1  0.66147187  0.83852813  0.12500000  1.0
  Mg  Mg5  1  0.66913887  0.83086113  0.62500000  1.0
  Mg  Mg6  1  0.32493615  0.17506385  0.38907844  1.0
  Mg  Mg7  1  0.32493615  0.17506385  0.86092156  1.0
  Mg  Mg8  1  0.32493615  0.64987330  0.38907844  1.0
  Mg  Mg9  1  0.32493615  0.64987330  0.86092156  1.0
  Mg  Mg10  1  0.85012670  0.17506385  0.38907844  1.0
  Mg  Mg11  1  0.85012670  0.17506385  0.86092156  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.36511095  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.88488905  1.0
  Zr  Zr14  1  0.16666700  0.33333300  0.12500000  1.0
  Fe  Fe15  1  0.16666700  0.33333300  0.62500000  1.0

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