Mg6FeMo

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022162 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeMo

MP-ID

mp-1022162

Elements

Sites

Density

3.2799

g/cm³

Volume

301.35

Å³

Cell a

4.7162

Cell b

5.9208

Cell c

10.7920

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
16.43	5.3960	36.6	(0,0,2)
17.08	5.1909	83.9	(0,1,1)
18.82	4.7162	4.4	(1,0,0)
25.08	3.5510	13.2	(1,0,2)
25.52	3.4906	11.0	(1,1,1)
29.04	3.0744	10.3	(0,1,3)
30.19	2.9604	10.6	(0,2,0)
33.21	2.6980	3.7	(0,0,4)
34.56	2.5954	50.9	(0,2,2)
34.84	2.5755	20.8	(1,1,3)
35.81	2.5073	1.7	(1,2,0)
38.16	2.3581	47.4	(2,0,0)
38.44	2.3419	83.0	(1,0,4)
39.64	2.2739	100.0	(1,2,2)
41.81	2.1608	6.6	(2,0,2)
42.09	2.1469	16.3	(2,1,1)
45.49	1.9941	1.5	(0,2,4)
46.79	1.9414	4.6	(0,3,1)
48.66	1.8711	4.7	(2,1,3)
48.89	1.8629	14.9	(1,1,5)
49.41	1.8445	5.0	(2,2,0)
49.64	1.8367	11.1	(1,2,4)
50.86	1.7952	3.1	(1,3,1)
51.47	1.7755	2.1	(2,0,4)

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Energy Properties

Formation Energy/atom

0.28085

eV/atom

Energy/atom

-3.35646

eV/atom

Energy above Hull

0.2818

eV/atom

Uncorrected Energy

-3.3565

eV/atom

Volume/atom

18.83

Å³

c/a Ratio

2.2883

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.4519

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.011450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

16.0189

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.061%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3079

smaller = more stable mixing

VEC

3.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.489

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeji

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022162

Reference Citation

The crystal structure and related material properties of Mg6FeMo were obtained from the Materials Project database (MP-ID: mp-1022162, 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_Mg6FeMo
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71616000
_cell_length_b   5.92077300
_cell_length_c   10.79197800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeMo
_chemical_formula_sum   'Mg12 Fe2 Mo2'
_cell_volume   301.34777733
_cell_formula_units_Z   2
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  0.00000000  0.76073300  0.58304000  1.0
  Mg  Mg1  1  0.00000000  0.23926700  0.58304000  1.0
  Mg  Mg2  1  0.00000000  0.50000000  0.82990000  1.0
  Mg  Mg3  1  0.50000000  0.24145100  0.92095400  1.0
  Mg  Mg4  1  0.50000000  0.75854900  0.92095400  1.0
  Mg  Mg5  1  0.50000000  0.50000000  0.66954800  1.0
  Mg  Mg6  1  0.00000000  0.26073300  0.08304000  1.0
  Mg  Mg7  1  0.00000000  0.73926700  0.08304000  1.0
  Mg  Mg8  1  0.00000000  0.00000000  0.32990000  1.0
  Mg  Mg9  1  0.50000000  0.74145100  0.42095400  1.0
  Mg  Mg10  1  0.50000000  0.25854900  0.42095400  1.0
  Mg  Mg11  1  0.50000000  0.00000000  0.16954800  1.0
  Fe  Fe12  1  0.00000000  0.00000000  0.80507500  1.0
  Fe  Fe13  1  0.00000000  0.50000000  0.30507500  1.0
  Mo  Mo14  1  0.50000000  0.00000000  0.68748900  1.0
  Mo  Mo15  1  0.50000000  0.50000000  0.18748900  1.0

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