Mg14FeMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027831 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14FeMo

MP-ID

mp-1027831

Elements

Sites

Density

2.4933

g/cm³

Volume

327.71

Å³

Cell a

6.2708

Cell b

6.0118

Cell c

9.9050

α Angle

90.00

β Angle

90.00

γ Angle

118.64

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
8.93	9.9050	70.8	(0,0,1)
16.11	5.5034	18.3	(1,0,0)
16.80	5.2761	3.0	(1,-1,0)
17.91	4.9525	11.8	(0,0,2)
18.44	4.8107	22.0	(1,0,1)
19.06	4.6567	4.4	(1,-1,1)
24.18	3.6814	7.9	(1,0,2)
24.65	3.6109	2.8	(1,-1,2)
29.72	3.0059	3.1	(1,-2,0)
31.09	2.8764	4.7	(1,-2,1)
31.60	2.8312	4.5	(1,0,3)
31.98	2.7988	1.9	(1,-1,3)
32.54	2.7517	10.9	(2,0,0)
33.81	2.6513	3.3	(2,0,1)
33.98	2.6380	17.3	(2,-2,0)
33.98	2.6380	17.3	(0,2,0)
34.92	2.5696	3.8	(1,-2,2)
35.21	2.5492	7.3	(2,-2,1)
36.28	2.4763	40.2	(0,0,4)
37.39	2.4054	65.3	(2,0,2)
38.67	2.3283	100.0	(2,-2,2)
39.92	2.2582	3.4	(1,0,4)
40.59	2.2227	3.9	(1,-2,3)
42.78	2.1138	5.0	(2,0,3)

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Energy Properties

Formation Energy/atom

0.21891

eV/atom

Energy/atom

-2.41498

eV/atom

Energy above Hull

0.2194

eV/atom

Uncorrected Energy

-2.4150

eV/atom

Volume/atom

20.48

Å³

c/a Ratio

1.5796

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0018

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

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)

aaacgmlz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027831

Reference Citation

The crystal structure and related material properties of Mg14FeMo were obtained from the Materials Project database (MP-ID: mp-1027831, 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_Mg14FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.27078256
_cell_length_b   6.01176181
_cell_length_c   9.90501630
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.64276834
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14FeMo
_chemical_formula_sum   'Mg14 Fe1 Mo1'
_cell_volume   327.70864025
_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  0.16673185  0.33336543  0.62500000  1.0
  Mg  Mg1  1  0.16719282  0.83359591  0.62500000  1.0
  Mg  Mg2  1  0.66385399  0.33413422  0.12500000  1.0
  Mg  Mg3  1  0.66111296  0.32956745  0.62500000  1.0
  Mg  Mg4  1  0.66385399  0.82971878  0.12500000  1.0
  Mg  Mg5  1  0.66111296  0.83154451  0.62500000  1.0
  Mg  Mg6  1  0.32761018  0.16437374  0.35305817  1.0
  Mg  Mg7  1  0.32761018  0.16437374  0.89694183  1.0
  Mg  Mg8  1  0.32761018  0.66323744  0.35305817  1.0
  Mg  Mg9  1  0.32761018  0.66323744  0.89694183  1.0
  Mg  Mg10  1  0.85804611  0.17902356  0.36054285  1.0
  Mg  Mg11  1  0.85804611  0.17902356  0.88945715  1.0
  Mg  Mg12  1  0.84843376  0.67421738  0.37046419  1.0
  Mg  Mg13  1  0.84843376  0.67421738  0.87953581  1.0
  Fe  Fe14  1  0.15108807  0.32554353  0.12500000  1.0
  Mo  Mo15  1  0.14165289  0.82082594  0.12500000  1.0

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