NbFeB

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080817 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NbFeB

MP-ID

mp-1080817

Elements

Sites

Density

8.0031

g/cm³

Volume

99.32

Å³

Cell a

6.0134

Cell b

6.0134

Cell c

3.1715

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

Packing Fraction

0.7405

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
28.14	3.1715	15.0	(0,0,0,1)
29.71	3.0067	36.2	(1,-2,1,0)
29.71	3.0067	36.3	(2,-1,-1,0)
29.71	3.0067	36.3	(1,1,-2,0)
33.07	2.7088	26.0	(1,-1,0,1)
33.07	2.7088	26.0	(0,1,-1,1)
33.07	2.7088	26.0	(1,0,-1,1)
34.44	2.6039	12.1	(2,-2,0,0)
34.44	2.6039	12.0	(0,2,-2,0)
34.44	2.6039	12.0	(2,0,-2,0)
41.38	2.1820	99.9	(1,-2,1,1)
41.38	2.1820	100.0	(2,-1,-1,1)
41.38	2.1820	100.0	(1,1,-2,1)
45.05	2.0125	49.8	(2,-2,0,1)
45.05	2.0125	49.8	(0,2,-2,1)
45.05	2.0125	49.7	(2,0,-2,1)
46.12	1.9684	27.3	(2,-3,1,0)
46.12	1.9684	27.4	(1,-3,2,0)
46.12	1.9684	27.3	(3,-2,-1,0)
46.12	1.9684	27.3	(3,-1,-2,0)
46.12	1.9684	27.3	(1,2,-3,0)
46.12	1.9684	27.3	(2,1,-3,0)
52.73	1.7359	8.1	(3,-3,0,0)
52.73	1.7359	8.1	(0,3,-3,0)

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Energy Properties

Formation Energy/atom

-0.53995

eV/atom

Energy/atom

-8.95686

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-15.9197

eV/atom

Volume/atom

11.04

Å³

c/a Ratio

0.5274

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.1153

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.021300

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.333

Element Family

4d-TM

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.4081

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

19.202%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1797

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-51.556

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.555

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.333

Related Tasks

Related computation task IDs (5)

aaadmpgi aaadsbhq aaaemdlv aaaeusqu aaafijqd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080817

Reference Citation

The crystal structure and related material properties of NbFeB were obtained from the Materials Project database (MP-ID: mp-1080817, 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_NbFeB
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.01342401
_cell_length_b   6.01343425
_cell_length_c   3.17153497
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00013237
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbFeB
_chemical_formula_sum   'Nb3 Fe3 B3'
_cell_volume   99.32165580
_cell_formula_units_Z   3
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
  Nb  Nb0  1  0.40935895  0.40940355  0.50000000  1.0
  Nb  Nb1  1  0.59063214  0.00005565  0.50000000  1.0
  Nb  Nb2  1  0.00000628  0.59051723  0.50000000  1.0
  Fe  Fe3  1  0.75939620  0.75940420  -0.00000000  1.0
  Fe  Fe4  1  0.24061155  0.00000976  -0.00000000  1.0
  Fe  Fe5  1  0.00000071  0.24060970  0.00000000  1.0
  B  B6  1  0.66667186  0.33332053  -0.00000000  1.0
  B  B7  1  0.33331330  0.66664743  -0.00000000  1.0
  B  B8  1  0.00000901  0.00003096  0.50000000  1.0

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