Nb2CrB2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079560 · Space group: P4/mbm (#127)

Materials Project API

Basic Information

Formula

Nb2CrB2

MP-ID

mp-1079560

Elements

Sites

Density

7.4636

g/cm³

Volume

115.44

Å³

Cell a

3.2563

Cell b

5.9541

Cell c

5.9541

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
27.39	3.2563	32.7	(1,0,0)
30.02	2.9771	15.8	(0,2,0)
33.66	2.6628	79.5	(0,2,1)
34.83	2.5758	29.7	(1,1,1)
41.08	2.1972	97.9	(1,2,0)
42.96	2.1051	23.7	(0,2,2)
43.92	2.0613	100.0	(1,2,1)
48.34	1.8829	34.2	(0,3,1)
51.71	1.7678	1.2	(1,2,2)
55.66	1.6514	3.1	(0,3,2)
56.45	1.6300	1.1	(1,3,1)
56.52	1.6281	19.0	(2,0,0)
63.13	1.4728	1.2	(1,3,2)
64.53	1.4441	23.3	(0,4,1)
65.32	1.4285	3.7	(2,2,0)
66.64	1.4034	6.0	(0,3,3)
67.42	1.3890	20.7	(2,2,1)
69.42	1.3538	2.9	(1,4,0)
70.77	1.3314	2.7	(0,4,2)
71.46	1.3201	31.8	(1,4,1)
73.48	1.2888	26.0	(1,3,3)
73.54	1.2879	8.7	(2,2,2)
77.51	1.2316	15.5	(2,3,1)
83.35	1.1594	1.9	(2,3,2)

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Energy Properties

Formation Energy/atom

-0.61352

eV/atom

Energy/atom

-16.46036

eV/atom

Energy above Hull

0.0339

eV/atom

Uncorrected Energy

-16.4604

eV/atom

Volume/atom

11.54

Å³

c/a Ratio

1.8285

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.5210

μB

Mag. Ordering

Unknown

Mag. Sites

Magnetization/Volume

0.004510

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

0.3833

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

21.134%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2069

smaller = more stable mixing

VEC

4.400

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-56.640

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.610

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.400

Related Tasks

Related computation task IDs (5)

aaadmljp aaadrfcu aaaemtjz aaaeqvtg aaafscph

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079560

Reference Citation

The crystal structure and related material properties of Nb2CrB2 were obtained from the Materials Project database (MP-ID: mp-1079560, 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_Nb2CrB2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.25624622
_cell_length_b   5.95410771
_cell_length_c   5.95410771
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Nb2CrB2
_chemical_formula_sum   'Nb4 Cr2 B4'
_cell_volume   115.43848276
_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  0.50000000  0.18089206  0.68089206  1.0
  Nb  Nb1  1  0.50000000  0.81910794  0.31910794  1.0
  Nb  Nb2  1  0.50000000  0.31910794  0.18089206  1.0
  Nb  Nb3  1  0.50000000  0.68089206  0.81910794  1.0
  Cr  Cr4  1  -0.00000000  0.50000000  0.50000000  1.0
  Cr  Cr5  1  -0.00000000  0.00000000  -0.00000000  1.0
  B  B6  1  -0.00000000  0.60996016  0.10996016  1.0
  B  B7  1  0.00000000  0.39003984  0.89003984  1.0
  B  B8  1  0.00000000  0.89003984  0.60996016  1.0
  B  B9  1  -0.00000000  0.10996016  0.39003984  1.0

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