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Fe5SiB2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1105372 · Space group: I4/mcm (#140)

Basic Information

Formula
Fe5SiB2
MP-ID
mp-1105372
Elements
3
Sites
16
Density
7.0019
g/cm³
Volume
156.02
ų
Cell a
5.5095
Å
Cell b
5.5095
Å
Cell c
6.4494
Å
α Angle
115.29
°
β Angle
115.29
°
γ Angle
90.00
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal I
Stability
Yes
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
17.25 5.1398 2.3 (0,0,1)
22.83 3.8958 4.5 (1,-1,0)
28.75 3.1047 2.1 (1,1,-2)
28.75 3.1047 6.2 (1,-1,1)
32.50 2.7548 4.4 (2,0,-1)
34.91 2.5699 22.3 (0,0,2)
37.03 2.4280 6.0 (2,0,-2)
37.03 2.4280 6.0 (2,0,0)
37.54 2.3961 26.0 (2,1,-2)
37.54 2.3961 78.1 (2,1,-1)
42.12 2.1452 15.1 (1,1,-3)
42.12 2.1452 45.2 (1,-1,2)
45.33 2.0004 100.0 (2,1,-3)
45.33 2.0004 33.3 (2,1,0)
46.63 1.9479 28.6 (2,-2,0)
48.44 1.8791 93.9 (2,0,-3)
52.52 1.7423 73.7 (3,-1,-1)
53.48 1.7133 7.9 (0,0,3)
58.47 1.5786 8.2 (2,1,-4)
58.47 1.5786 8.2 (2,-1,2)
71.15 1.3251 18.4 (4,1,-3)
72.83 1.2986 6.6 (3,-3,0)
73.73 1.2849 12.7 (0,0,4)
75.34 1.2615 13.0 (2,1,-5)
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Energy Properties

Formation Energy/atom
-0.35663
eV/atom
Energy/atom
-7.99840
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.9984
eV/atom
Volume/atom
9.75
ų
c/a Ratio
1.1706

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
16.9488
μB
Mag. Ordering
FM
Mag. Sites
10
Magnetization/Volume
0.108630
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Fe · 0.625
Element Family
3d-TM
Solute Fraction
0.375
Interstitial Fraction
0.375

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9003
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.4847
J/mol·K
Ω Parameter
0.3870
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
13.134%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.0888
smaller = more stable mixing
VEC
6.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-37.331
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8194
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.810
Family
Fe-based Alloy
Matrix Element
Fe · 0.625

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1105372
Reference Citation

The crystal structure and related material properties of Fe5SiB2 were obtained from the Materials Project database (MP-ID: mp-1105372, 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_Fe5SiB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.50951100
_cell_length_b   5.50951100
_cell_length_c   6.44938653
_cell_angle_alpha   115.28585029
_cell_angle_beta   115.28585029
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5SiB2
_chemical_formula_sum   'Fe10 Si2 B4'
_cell_volume   156.01620496
_cell_formula_units_Z   2
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  0.03266800  0.53266800  0.72760900  1.0
  Fe  Fe1  1  0.69494100  0.19494100  0.72760900  1.0
  Fe  Fe2  1  0.19494100  0.03266800  0.72760900  1.0
  Fe  Fe3  1  0.53266800  0.69494100  0.72760900  1.0
  Fe  Fe4  1  0.96733200  0.46733200  0.27239100  1.0
  Fe  Fe5  1  0.30505900  0.80505900  0.27239100  1.0
  Fe  Fe6  1  0.80505900  0.96733200  0.27239100  1.0
  Fe  Fe7  1  0.46733200  0.30505900  0.27239100  1.0
  Fe  Fe8  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe9  1  0.00000000  0.00000000  0.00000000  1.0
  Si  Si10  1  0.25000000  0.25000000  0.50000000  1.0
  Si  Si11  1  0.75000000  0.75000000  0.50000000  1.0
  B  B12  1  0.38044700  0.88044700  0.00000000  1.0
  B  B13  1  0.61955300  0.11955300  0.00000000  1.0
  B  B14  1  0.11955300  0.38044700  0.00000000  1.0
  B  B15  1  0.88044700  0.61955300  0.00000000  1.0
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