Mg6NbFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1022217 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6NbFe

MP-ID

mp-1022217

Elements

Sites

Density

3.2253

g/cm³

Volume

303.33

Å³

Cell a

4.6727

Cell b

5.9679

Cell c

10.8772

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
16.30	5.4386	39.2	(0,0,2)
16.95	5.2321	89.4	(0,1,1)
18.99	4.6727	4.1	(1,0,0)
25.13	3.5442	12.2	(1,0,2)
25.56	3.4852	10.0	(1,1,1)
28.81	3.0987	12.8	(0,1,3)
29.95	2.9840	11.0	(0,2,0)
32.94	2.7193	2.2	(0,0,4)
34.28	2.6161	58.5	(0,2,2)
34.74	2.5825	19.6	(1,1,3)
35.70	2.5149	1.7	(1,2,0)
38.30	2.3503	88.9	(1,0,4)
38.53	2.3364	48.4	(2,0,0)
39.48	2.2827	100.0	(1,2,2)
42.09	2.1467	6.8	(2,0,2)
42.37	2.1333	16.6	(2,1,1)
44.32	2.0439	1.1	(0,1,5)
45.11	2.0099	2.0	(0,2,4)
46.40	1.9569	4.9	(0,3,1)
48.62	1.8726	16.4	(1,1,5)
48.82	1.8655	5.7	(2,1,3)
49.36	1.8464	10.6	(1,2,4)
49.55	1.8396	5.1	(2,2,0)
50.57	1.8050	3.0	(1,3,1)

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Energy Properties

Formation Energy/atom

0.23647

eV/atom

Energy/atom

-3.30780

eV/atom

Energy above Hull

0.2635

eV/atom

Uncorrected Energy

-3.3078

eV/atom

Volume/atom

18.96

Å³

c/a Ratio

2.3278

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.7857

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.009180

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

8.6023

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.489%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1846

smaller = more stable mixing

VEC

3.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgeog

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022217

Reference Citation

The crystal structure and related material properties of Mg6NbFe were obtained from the Materials Project database (MP-ID: mp-1022217, 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_Mg6NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.67273100
_cell_length_b   5.96790700
_cell_length_c   10.87723000
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6NbFe
_chemical_formula_sum   'Mg12 Nb2 Fe2'
_cell_volume   303.32704820
_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  0.73987900  0.08037800  1.0
  Mg  Mg1  1  0.00000000  0.26012100  0.08037800  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.32815400  1.0
  Mg  Mg3  1  0.50000000  0.25981900  0.42348700  1.0
  Mg  Mg4  1  0.50000000  0.74018100  0.42348700  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16788600  1.0
  Mg  Mg6  1  0.00000000  0.23987900  0.58037800  1.0
  Mg  Mg7  1  0.00000000  0.76012100  0.58037800  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.82815400  1.0
  Mg  Mg9  1  0.50000000  0.75981900  0.92348700  1.0
  Mg  Mg10  1  0.50000000  0.24018100  0.92348700  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66788600  1.0
  Nb  Nb12  1  0.50000000  0.50000000  0.19271200  1.0
  Nb  Nb13  1  0.50000000  0.00000000  0.69271200  1.0
  Fe  Fe14  1  0.00000000  0.50000000  0.30351700  1.0
  Fe  Fe15  1  0.00000000  0.00000000  0.80351700  1.0

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