Mg2NbFe

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-631386 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mg2NbFe

MP-ID

mp-631386

Elements

Sites

Density

5.0495

g/cm³

Volume

64.90

Å³

Cell a

4.5109

Cell b

4.5109

Cell c

4.5109

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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 11)

2θ	d (Å)	I	hkl
24.16	3.6831	8.0	(1,1,1)
27.97	3.1897	33.6	(1,1,0)
39.97	2.2554	100.0	(2,1,1)
47.26	1.9234	4.0	(2,2,1)
49.50	1.8416	8.8	(2,2,2)
57.81	1.5948	16.1	(2,2,0)
63.57	1.4635	1.8	(3,1,1)
65.43	1.4265	10.9	(3,2,1)
72.60	1.3022	31.3	(3,3,2)
77.80	1.2277	1.4	(3,3,3)
86.25	1.1277	9.8	(4,2,2)

Get direct link

Energy Properties

Formation Energy/atom

0.57639

eV/atom

Energy/atom

-4.88168

eV/atom

Energy above Hull

0.6305

eV/atom

Uncorrected Energy

-4.8817

eV/atom

Volume/atom

16.23

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4419

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037620

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.500

Element Family

Alkali-AlkEarth

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

3.5839

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.411%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2182

smaller = more stable mixing

VEC

4.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.863

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.434

Family

Mg-based Alloy

Matrix Element

Mg · 0.500

Related Tasks

Related computation task IDs (2)

aaabxncz aaaddibn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-631386

Reference Citation

The crystal structure and related material properties of Mg2NbFe were obtained from the Materials Project database (MP-ID: mp-631386, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_Mg2NbFe
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.51084629
_cell_length_b   4.51084629
_cell_length_c   4.51084629
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg2NbFe
_chemical_formula_sum   'Mg2 Nb1 Fe1'
_cell_volume   64.90215053
_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  0.25000000  0.25000000  0.25000000  1.0
  Mg  Mg1  1  0.75000000  0.75000000  0.75000000  1.0
  Nb  Nb2  1  0.50000000  0.50000000  0.50000000  1.0
  Fe  Fe3  1  0.00000000  0.00000000  0.00000000  1.0

Get direct link