Mg14NbFe

高熵材料 HEA 传统材料 TRA

MP-ID: mp-1027814 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14NbFe

MP-ID

mp-1027814

Elements

Sites

Density

2.4473

g/cm³

Volume

331.81

Å³

Cell a

6.2819

Cell b

6.0558

Cell c

9.9550

α Angle

90.00

β Angle

90.00

γ Angle

118.82

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
8.88	9.9550	63.8	(0,0,1)
16.10	5.5040	16.5	(1,0,0)
16.71	5.3059	2.6	(1,-1,0)
17.82	4.9775	11.0	(0,0,2)
18.42	4.8168	20.2	(1,0,1)
18.95	4.6823	3.5	(1,-1,1)
24.11	3.6918	7.6	(1,0,2)
24.52	3.6302	2.6	(1,-1,2)
29.50	3.0279	3.0	(1,-2,0)
30.87	2.8969	4.8	(1,-2,1)
31.48	2.8418	4.2	(1,0,3)
31.81	2.8134	2.3	(1,-1,3)
32.54	2.7520	11.3	(2,0,0)
33.79	2.6530	32.9	(2,-2,0)
33.79	2.6525	3.2	(2,0,1)
34.68	2.5869	3.7	(1,-2,2)
35.00	2.5635	6.8	(2,-2,1)
36.09	2.4888	40.1	(0,0,4)
37.34	2.4084	62.9	(2,0,2)
38.45	2.3412	100.0	(2,-2,2)
39.75	2.2677	3.1	(1,0,4)
40.32	2.2367	3.2	(1,-2,3)
42.68	2.1183	4.2	(2,0,3)
43.68	2.0721	6.1	(2,-2,3)

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Energy Properties

Formation Energy/atom

0.18404

eV/atom

Energy/atom

-2.40333

eV/atom

Energy above Hull

0.1976

eV/atom

Uncorrected Energy

-2.4033

eV/atom

Volume/atom

20.74

Å³

c/a Ratio

1.5847

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0171

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000050

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

22.1324

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.534%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1400

smaller = more stable mixing

VEC

2.563

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.190

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaacgmli

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1027814

Reference Citation

The crystal structure and related material properties of Mg14NbFe were obtained from the Materials Project database (MP-ID: mp-1027814, 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_Mg14NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.28189314
_cell_length_b   6.05578529
_cell_length_c   9.95501362
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   118.81632168
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14NbFe
_chemical_formula_sum   'Mg14 Nb1 Fe1'
_cell_volume   331.81113595
_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  0.16535329  0.33267615  0.62500000  1.0
  Mg  Mg1  1  0.16878792  0.83439346  0.62500000  1.0
  Mg  Mg2  1  0.65776204  0.33438151  0.12500000  1.0
  Mg  Mg3  1  0.66174321  0.32885473  0.62500000  1.0
  Mg  Mg4  1  0.65776204  0.82337953  0.12500000  1.0
  Mg  Mg5  1  0.66174321  0.83288748  0.62500000  1.0
  Mg  Mg6  1  0.32878043  0.16650894  0.35793029  1.0
  Mg  Mg7  1  0.32878043  0.16650894  0.89206971  1.0
  Mg  Mg8  1  0.32878043  0.66227249  0.35793029  1.0
  Mg  Mg9  1  0.32878043  0.66227249  0.89206971  1.0
  Mg  Mg10  1  0.85679093  0.17839597  0.35676357  1.0
  Mg  Mg11  1  0.85679093  0.17839597  0.89323643  1.0
  Mg  Mg12  1  0.84498702  0.67249401  0.37455914  1.0
  Mg  Mg13  1  0.84498702  0.67249401  0.87544086  1.0
  Nb  Nb14  1  0.14580493  0.82290196  0.12500000  1.0
  Fe  Fe15  1  0.16236572  0.33118236  0.12500000  1.0

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