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Mg6FeC

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

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

Basic Information

Formula
Mg6FeC
MP-ID
mp-1022207
Elements
3
Sites
8
Density
2.4583
g/cm³
Volume
144.34
ų
Cell a
6.2178
Å
Cell b
6.2178
Å
Cell c
3.7621
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
97.07
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
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
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
2.4318
μB
Mag. Ordering
FM
Mag. Sites
1
Magnetization/Volume
0.016850
μB/ų

Elastic Properties

KVRH
46.323
GPa
GVRH
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
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.589
Family
Mg-based Alloy
Matrix Element
Mg · 0.750

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.0580
Homogeneous Poisson ν
0.3130
Debye Temperature
360.4
K
Sound Velocity
3,176.3
m/s
Homogeneity
0.3130

Related Tasks

Related computation task IDs (1)

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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
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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