Mg14FeMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027810 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14FeMo

MP-ID

mp-1027810

Elements

Sites

Density

2.4516

g/cm³

Volume

333.28

Å³

Cell a

6.2470

Cell b

6.2470

Cell c

9.8615

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
8.97	9.8615	3.8	(0,0,0,1)
16.38	5.4101	18.7	(1,0,-1,0)
16.38	5.4101	9.3	(0,1,-1,0)
17.99	4.9308	6.2	(0,0,0,2)
18.71	4.7432	4.3	(1,0,-1,1)
24.43	3.6443	14.5	(1,0,-1,2)
28.58	3.1235	6.2	(2,-1,-1,0)
30.01	2.9777	1.5	(2,-1,-1,1)
31.86	2.8093	1.3	(1,0,-1,3)
33.12	2.7050	27.3	(2,0,-2,0)
33.98	2.6386	7.3	(2,-1,-1,2)
36.44	2.4654	24.8	(0,0,0,4)
37.94	2.3716	100.0	(2,0,-2,2)
40.20	2.2434	5.7	(1,0,-1,4)
44.30	2.0448	1.5	(2,1,-3,0)
46.95	1.9352	2.0	(1,1,-2,4)
48.18	1.8888	2.6	(3,-1,-2,2)
48.18	1.8888	5.2	(2,1,-3,2)
50.06	1.8221	16.2	(2,0,-2,4)
50.62	1.8034	1.3	(3,0,-3,0)
54.15	1.6936	2.1	(3,0,-3,2)
58.66	1.5739	1.2	(3,-1,-2,4)
58.71	1.5726	1.2	(1,0,-1,6)
59.16	1.5618	5.5	(4,-2,-2,0)

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Energy Properties

Formation Energy/atom

0.20585

eV/atom

Energy/atom

-2.42804

eV/atom

Energy above Hull

0.2063

eV/atom

Uncorrected Energy

-2.4280

eV/atom

Volume/atom

20.83

Å³

c/a Ratio

1.5786

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.5511

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007650

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

17.4303

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.992%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2339

smaller = more stable mixing

VEC

2.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.244

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmle

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027810

Reference Citation

The crystal structure and related material properties of Mg14FeMo were obtained from the Materials Project database (MP-ID: mp-1027810, 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_Mg14FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.24698766
_cell_length_b   6.24698717
_cell_length_c   9.86150963
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000257
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeMo
_chemical_formula_sum   'Mg14 Fe1 Mo1'
_cell_volume   333.28463007
_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  0.16634933  0.83317416  0.12500000  1.0
  Mg  Mg1  1  0.17081222  0.83540561  0.62500000  1.0
  Mg  Mg2  1  0.66682584  0.33365067  0.12500000  1.0
  Mg  Mg3  1  0.66459439  0.32918778  0.62500000  1.0
  Mg  Mg4  1  0.66682584  0.83317416  0.12500000  1.0
  Mg  Mg5  1  0.66459439  0.83540561  0.62500000  1.0
  Mg  Mg6  1  0.32376728  0.17623272  0.37474683  1.0
  Mg  Mg7  1  0.32376728  0.17623272  0.87525317  1.0
  Mg  Mg8  1  0.32376728  0.64753555  0.37474683  1.0
  Mg  Mg9  1  0.32376728  0.64753555  0.87525317  1.0
  Mg  Mg10  1  0.85246445  0.17623272  0.37474683  1.0
  Mg  Mg11  1  0.85246445  0.17623272  0.87525317  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37743704  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87256296  1.0
  Fe  Fe14  1  0.16666700  0.33333300  0.12500000  1.0
  Mo  Mo15  1  0.16666700  0.33333300  0.62500000  1.0

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