Nb2FeB2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1086660 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Nb2FeB2

MP-ID

mp-1086660

Elements

Sites

Density

7.7516

g/cm³

Volume

112.80

Å³

Cell a

5.7565

Cell b

5.7565

Cell c

3.4040

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

Stability

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
21.84	4.0704	1.5	(1,1,0)
26.18	3.4040	33.2	(0,0,1)
31.07	2.8782	11.7	(2,0,0)
34.34	2.6113	36.1	(1,1,1)
34.85	2.5744	72.5	(2,1,0)
41.07	2.1979	99.7	(2,0,1)
44.10	2.0533	100.0	(2,1,1)
44.52	2.0352	21.9	(2,2,0)
50.11	1.8204	34.1	(3,1,0)
53.87	1.7020	23.0	(0,0,2)
57.75	1.5966	2.4	(3,2,0)
63.50	1.4650	3.2	(2,0,2)
65.77	1.4198	22.4	(2,1,2)
67.03	1.3962	20.0	(4,1,0)
69.25	1.3568	5.0	(3,3,0)
71.13	1.3255	3.6	(4,0,1)
72.38	1.3056	9.5	(2,2,2)
73.28	1.2917	29.0	(4,1,1)
73.59	1.2872	3.1	(4,2,0)
75.42	1.2604	25.5	(3,3,1)
76.65	1.2432	18.0	(3,1,2)
82.91	1.1644	1.7	(3,2,2)
85.60	1.1347	1.3	(0,0,3)
89.71	1.0930	2.1	(1,1,3)

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Energy Properties

Formation Energy/atom

-0.58204

eV/atom

Energy/atom

-8.98832

eV/atom

Energy above Hull

0.0498

eV/atom

Uncorrected Energy

-8.9883

eV/atom

Volume/atom

11.28

Å³

c/a Ratio

0.5913

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0332

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.026890

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Nb · 0.400

Element Family

4d-TM

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

0.3740

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.110%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1968

smaller = more stable mixing

VEC

4.800

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.320

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.573

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.400

Related Tasks

Related computation task IDs (5)

aaadmnec aaadsmvf aaadyokj aaaeqsbn aaafbwda

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1086660

Reference Citation

The crystal structure and related material properties of Nb2FeB2 were obtained from the Materials Project database (MP-ID: mp-1086660, 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_Nb2FeB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.75646000
_cell_length_b   5.75646000
_cell_length_c   3.40402600
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2FeB2
_chemical_formula_sum   'Nb4 Fe2 B4'
_cell_volume   112.79863677
_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
  Nb  Nb0  1  0.67969900  0.17969900  0.50000000  1.0
  Nb  Nb1  1  0.32030100  0.82030100  0.50000000  1.0
  Nb  Nb2  1  0.17969900  0.32030100  0.50000000  1.0
  Nb  Nb3  1  0.82030100  0.67969900  0.50000000  1.0
  Fe  Fe4  1  0.50000000  0.50000000  0.00000000  1.0
  Fe  Fe5  1  0.00000000  0.00000000  0.00000000  1.0
  B  B6  1  0.11466500  0.61466500  0.00000000  1.0
  B  B7  1  0.88533500  0.38533500  0.00000000  1.0
  B  B8  1  0.61466500  0.88533500  0.00000000  1.0
  B  B9  1  0.38533500  0.11466500  0.00000000  1.0

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