Mg6FeC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-1022207 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6FeC

MP-ID

mp-1022207

Elements

Sites

Density

2.4583

g/cm³

Volume

144.34

Å³

Cell a

6.2178

Cell b

6.2178

Cell c

3.7621

α Angle

90.00

β Angle

90.00

γ Angle

97.07

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
14.35	6.1706	38.0	(1,0,0)
19.05	4.6594	2.7	(1,-1,0)
21.58	4.1172	4.7	(1,1,0)
27.77	3.2122	23.5	(1,0,1)
28.94	3.0853	3.7	(2,0,0)
34.05	2.6330	27.7	(2,1,0)
37.71	2.3856	100.0	(2,0,1)
38.65	2.3297	19.6	(2,-2,0)
39.17	2.3000	45.6	(2,-1,1)
43.99	2.0586	12.7	(2,2,0)
44.02	2.0569	5.4	(3,0,0)
45.81	1.9807	1.2	(2,-2,1)
48.34	1.8830	1.5	(3,1,0)
48.39	1.8810	17.5	(0,0,2)
50.19	1.8178	5.1	(3,-2,0)
50.54	1.8059	3.5	(2,2,1)
50.58	1.8047	4.7	(3,0,1)
50.74	1.7993	2.8	(1,0,2)
54.49	1.6839	2.9	(3,1,1)
56.20	1.6367	1.2	(3,-2,1)
59.52	1.5531	1.0	(3,-3,0)
59.97	1.5426	4.4	(4,0,0)
60.00	1.5419	8.9	(4,-1,0)
60.49	1.5306	9.7	(2,1,2)

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Energy Properties

Formation Energy/atom

0.45904

eV/atom

Energy/atom

-2.97643

eV/atom

Energy above Hull

0.4590

eV/atom

Uncorrected Energy

-2.9764

eV/atom

Volume/atom

18.04

Å³

c/a Ratio

0.6051

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.4318

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.016850

μB/Å³

Elastic Properties

K_VRH

46.323

GPa

G_VRH

19.814

GPa

Young's Modulus E

52.024

GPa

Poisson Ratio ν

0.313

Pugh Ratio K/G

2.338

Vickers Hardness Est.

1.248

GPa

Ductility

Brittle

Anisotropy

1.058

Lame λ

33.114

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.125

High-Entropy Alloy Features

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

0.5647

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.355%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4214

smaller = more stable mixing

VEC

3.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.125

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.589

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

1.0580

Homogeneous Poisson ν

0.3130

Debye Temperature

360.4

Sound Velocity

3,176.3

m/s

Homogeneity

0.3130

Related Tasks

Related computation task IDs (1)

aaadxhdb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1022207

Reference Citation

The crystal structure and related material properties of Mg6FeC were obtained from the Materials Project database (MP-ID: mp-1022207, 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_Mg6FeC
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.21783231
_cell_length_b   6.21783231
_cell_length_c   3.76208100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   97.06997176
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6FeC
_chemical_formula_sum   'Mg6 Fe1 C1'
_cell_volume   144.34156573
_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  0.39335300  0.10672600  0.50000000  1.0
  Mg  Mg1  1  0.89327400  0.60664700  0.50000000  1.0
  Mg  Mg2  1  0.20316400  0.43413300  0.00000000  1.0
  Mg  Mg3  1  0.56586700  0.79683600  0.00000000  1.0
  Mg  Mg4  1  0.69989800  0.30010200  0.00000000  1.0
  Mg  Mg5  1  0.10082900  0.89917100  0.00000000  1.0
  Fe  Fe6  1  0.89490000  0.10510000  0.50000000  1.0
  C  C7  1  0.24871900  0.75128100  0.50000000  1.0

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