Navigation

HEAS Data Platform · Materials Science Database

Fe(BW)2

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-613327 · Space group: P4/mbm (#127)

Basic Information

Formula
Fe(BW)2
MP-ID
mp-613327
Elements
3
Sites
10
Density
14.1167
g/cm³
Volume
104.72
ų
Cell a
3.2339
Å
Cell b
5.6906
Å
Cell c
5.6906
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4/mbm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
Tetragonal P
Stability
No
Packing Fraction
0.6800

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
27.58 3.2339 54.0 (1,0,0)
31.44 2.8453 25.1 (0,2,0)
35.27 2.5449 85.6 (0,2,1)
35.62 2.5207 19.8 (1,1,1)
42.31 2.1362 69.2 (1,2,0)
45.06 2.0119 13.8 (0,2,2)
45.35 1.9999 100.0 (1,2,1)
50.73 1.7995 24.2 (0,3,1)
53.65 1.7083 2.9 (1,2,2)
56.95 1.6170 16.9 (2,0,0)
58.48 1.5783 1.7 (0,3,2)
58.72 1.5725 5.9 (1,3,1)
65.85 1.4184 1.2 (1,3,2)
66.51 1.4058 6.4 (2,2,0)
67.91 1.3802 21.8 (0,4,1)
68.79 1.3648 25.5 (2,2,1)
70.17 1.3413 8.6 (0,3,3)
72.60 1.3022 2.9 (1,4,0)
74.58 1.2725 1.8 (0,4,2)
74.79 1.2694 32.3 (1,4,1)
75.42 1.2604 5.9 (2,2,2)
76.96 1.2390 23.7 (1,3,3)
79.73 1.2028 12.6 (2,3,1)
86.09 1.1295 1.2 (2,3,2)
Get direct link

Energy Properties

Formation Energy/atom
-0.37667
eV/atom
Energy/atom
-9.92568
eV/atom
Energy above Hull
0.0502
eV/atom
Uncorrected Energy
-9.9257
eV/atom
Volume/atom
10.47
ų
c/a Ratio
1.7597

Electronic Properties

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

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
3.3043
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.031550
μB/ų

Elastic Properties

KVRH
325.443
GPa
GVRH
177.956
GPa
Young's Modulus E
451.562
GPa
Poisson Ratio ν
0.269
Pugh Ratio K/G
1.829
Vickers Hardness Est.
17.452
GPa
Ductility
Brittle
Anisotropy
0.446
Lame λ
206.806
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.400
Element Family
Metalloid-Nonmetal
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0549
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7706
J/mol·K
Ω Parameter
0.5861
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
19.170%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2059
smaller = more stable mixing
VEC
5.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.600
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9602
SS Former
0
Phase Tendency
AM

Traditional Material Features

ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.408
Family
B-rich Multi-Component
Matrix Element
B · 0.400

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.4460
Homogeneous Poisson ν
0.2690
Debye Temperature
537.4
K
Sound Velocity
3,950.5
m/s
Homogeneity
0.2690

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-613327
Reference Citation

The crystal structure and related material properties of Fe(BW)2 were obtained from the Materials Project database (MP-ID: mp-613327, 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_Fe(BW)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.23393600
_cell_length_b   5.69061700
_cell_length_c   5.69061700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(BW)2
_chemical_formula_sum   'Fe2 B4 W4'
_cell_volume   104.72494351
_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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.50000000  1.0
  B  B2  1  0.00000000  0.88419000  0.38419000  1.0
  B  B3  1  0.00000000  0.38419000  0.11581000  1.0
  B  B4  1  0.00000000  0.11581000  0.61581000  1.0
  B  B5  1  0.00000000  0.61581000  0.88419000  1.0
  W  W6  1  0.50000000  0.17791000  0.32209000  1.0
  W  W7  1  0.50000000  0.67791000  0.17791000  1.0
  W  W8  1  0.50000000  0.32209000  0.82209000  1.0
  W  W9  1  0.50000000  0.82209000  0.67791000  1.0
Get direct link