Fe(BW)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1068296 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Fe(BW)2

MP-ID

mp-1068296

Elements

Sites

Density

14.4793

g/cm³

Volume

51.05

Å³

Cell a

4.5043

Cell b

4.5043

Cell c

4.5043

α Angle

139.04

β Angle

119.14

γ Angle

75.99

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
23.17	3.8384	4.7	(1,0,0)
25.09	3.5496	38.9	(1,1,-1)
31.04	2.8809	20.2	(0,1,0)
34.59	2.5934	62.0	(0,0,1)
39.50	2.2814	40.4	(1,-1,1)
43.06	2.1007	42.6	(2,1,-1)
43.20	2.0940	100.0	(1,1,0)
47.37	1.9192	19.1	(2,0,0)
48.08	1.8925	15.6	(1,2,-1)
51.07	1.7885	14.0	(1,0,1)
51.49	1.7748	5.0	(2,2,-2)
58.57	1.5760	14.4	(1,-1,-1)
63.52	1.4647	1.6	(2,2,-1)
63.91	1.4566	11.0	(2,1,0)
64.72	1.4404	6.3	(0,2,0)
66.78	1.4008	3.5	(3,1,-1)
68.50	1.3698	9.9	(1,-1,2)
69.31	1.3557	9.1	(3,2,-2)
72.96	1.2967	13.4	(0,0,2)
73.10	1.2946	13.1	(2,3,-2)
74.10	1.2795	9.2	(3,0,0)
74.21	1.2780	18.6	(2,0,1)
75.40	1.2607	16.2	(1,2,0)
78.54	1.2180	9.0	(1,1,1)

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Energy Properties

Formation Energy/atom

-0.42682

eV/atom

Energy/atom

-9.97583

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-26.6894

eV/atom

Volume/atom

10.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

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

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.441

Family

B-rich Multi-Component

Matrix Element

B · 0.400

Related Tasks

Related computation task IDs (5)

aaaciuls aaadtaem aaaelulg aaaeuiod aaafijoj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1068296

Reference Citation

The crystal structure and related material properties of Fe(BW)2 were obtained from the Materials Project database (MP-ID: mp-1068296, 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

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Fe(BW)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.50426444
_cell_length_b   4.50426444
_cell_length_c   4.50426444
_cell_angle_alpha   139.03800885
_cell_angle_beta   119.13861622
_cell_angle_gamma   75.99132484
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe(BW)2
_chemical_formula_sum   'Fe1 B2 W2'
_cell_volume   51.05109417
_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  -0.00000000  -0.00000000  -0.00000000  1.0
  B  B1  1  0.70656520  0.50000000  0.20656520  1.0
  B  B2  1  0.29343480  0.50000000  0.79343480  1.0
  W  W3  1  0.70319777  0.20319777  0.50000000  1.0
  W  W4  1  0.29680223  0.79680223  0.50000000  1.0

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