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Fe11Mo6C5

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-571055 · Space group: C2/m (#12)

Basic Information

Formula
Fe11Mo6C5
MP-ID
mp-571055
Elements
3
Sites
22
Density
8.7507
g/cm³
Volume
237.20
ų
Cell a
6.5616
Å
Cell b
6.6953
Å
Cell c
6.6953
Å
α Angle
69.73
°
β Angle
65.22
°
γ Angle
65.22
°
Space Group
C2/m
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic C
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
15.71 5.6409 5.2 (1,0,0)
17.27 5.1359 1.5 (1,1,1)
27.32 3.2643 1.5 (2,1,1)
28.18 3.1670 9.6 (1,1,-1)
29.10 3.0688 1.2 (1,2,0)
30.05 2.9734 2.5 (0,2,0)
30.26 2.9539 1.2 (1,-1,-1)
31.73 2.8205 4.3 (2,0,0)
32.10 2.7885 7.2 (2,2,1)
32.79 2.7312 6.4 (1,2,2)
36.17 2.4836 15.4 (2,2,0)
36.48 2.4631 22.5 (0,2,-1)
38.11 2.3614 34.4 (0,2,2)
38.50 2.3384 1.5 (1,0,-2)
38.50 2.3384 1.5 (1,-2,0)
39.52 2.2802 18.4 (2,0,-1)
39.70 2.2705 54.8 (2,1,-1)
40.58 2.2231 38.3 (1,3,1)
41.05 2.1985 37.6 (1,-1,-2)
41.93 2.1545 23.2 (1,1,-2)
41.93 2.1545 23.2 (1,-2,1)
42.39 2.1324 17.1 (2,3,1)
42.39 2.1324 17.1 (2,1,3)
43.22 2.0933 20.0 (3,2,1)
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Energy Properties

Formation Energy/atom
0.00643
eV/atom
Energy/atom
-9.28444
eV/atom
Energy above Hull
0.0522
eV/atom
Uncorrected Energy
-9.2844
eV/atom
Volume/atom
10.78
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
12.6180
μB
Mag. Ordering
FiM
Mag. Sites
17
Magnetization/Volume
0.053200
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.500
Element Family
3d-TM
Solute Fraction
0.500
Interstitial Fraction
0.227

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0377
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6270
J/mol·K
Ω Parameter
0.5472
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.519%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2884
smaller = more stable mixing
VEC
6.545
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-40.430
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9445
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.715
Family
Steel
Matrix Element
Fe · 0.500

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-571055
Reference Citation

The crystal structure and related material properties of Fe11Mo6C5 were obtained from the Materials Project database (MP-ID: mp-571055, 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_Fe11Mo6C5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.56154582
_cell_length_b   6.69528184
_cell_length_c   6.69528172
_cell_angle_alpha   69.72524621
_cell_angle_beta   65.22047190
_cell_angle_gamma   65.22046679
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe11Mo6C5
_chemical_formula_sum   'Fe11 Mo6 C5'
_cell_volume   237.19822222
_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
  Fe  Fe0  1  0.62661600  0.80793800  0.47647000  1.0
  Fe  Fe1  1  0.20503900  0.23674100  0.23674100  1.0
  Fe  Fe2  1  0.37338400  0.19206200  0.52353000  1.0
  Fe  Fe3  1  0.62661600  0.47647000  0.80793800  1.0
  Fe  Fe4  1  0.33657200  0.86463300  0.86463300  1.0
  Fe  Fe5  1  0.66342800  0.13536700  0.13536700  1.0
  Fe  Fe6  1  0.50000000  0.16494600  0.83505400  1.0
  Fe  Fe7  1  0.79496100  0.76325900  0.76325900  1.0
  Fe  Fe8  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe9  1  0.37338400  0.52353000  0.19206200  1.0
  Fe  Fe10  1  0.50000000  0.83505400  0.16494600  1.0
  Mo  Mo11  1  0.96049300  0.68626900  0.08251100  1.0
  Mo  Mo12  1  0.03950700  0.91748900  0.31373100  1.0
  Mo  Mo13  1  0.96049300  0.08251100  0.68626900  1.0
  Mo  Mo14  1  0.71540100  0.38025300  0.38025300  1.0
  Mo  Mo15  1  0.03950700  0.31373100  0.91748900  1.0
  Mo  Mo16  1  0.28459900  0.61974700  0.61974700  1.0
  C  C17  1  0.69334000  0.55929200  0.04257300  1.0
  C  C18  1  0.30666000  0.95742700  0.44070800  1.0
  C  C19  1  0.00000000  0.00000000  0.00000000  1.0
  C  C20  1  0.30666000  0.44070800  0.95742700  1.0
  C  C21  1  0.69334000  0.04257300  0.55929200  1.0
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