NbCrN3

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079356 · Space group: P4/nmm (#129)

Materials Project API

Basic Information

Formula

NbCrN3

MP-ID

mp-1079356

Elements

Sites

Density

5.4821

g/cm³

Volume

113.24

Å³

Cell a

3.4415

Cell b

3.4415

Cell c

9.5608

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

P4/nmm

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
9.25	9.5608	13.6	(0,0,1)
18.56	4.7804	10.5	(0,0,2)
27.55	3.2381	4.0	(1,0,1)
28.00	3.1869	7.3	(0,0,3)
32.05	2.7930	100.0	(1,0,2)
36.94	2.4335	31.7	(1,1,0)
37.63	2.3902	6.4	(0,0,4)
38.16	2.3583	2.0	(1,1,1)
38.50	2.3383	3.0	(1,0,3)
46.24	1.9632	5.9	(1,0,4)
46.98	1.9341	6.6	(1,1,3)
53.23	1.7208	19.0	(2,0,0)
53.76	1.7052	21.6	(1,1,4)
54.93	1.6715	8.0	(1,0,5)
56.87	1.6191	1.4	(2,0,2)
60.97	1.5195	1.3	(2,1,1)
61.21	1.5141	2.9	(2,0,3)
63.50	1.4650	25.5	(2,1,2)
64.44	1.4460	7.7	(1,0,6)
67.01	1.3965	5.2	(2,0,4)
67.59	1.3859	1.1	(2,1,3)
70.66	1.3331	3.9	(1,1,6)
73.13	1.2940	2.6	(2,1,4)
78.63	1.2168	5.3	(2,2,0)

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Energy Properties

Formation Energy/atom

-0.40576

eV/atom

Energy/atom

-13.84449

eV/atom

Energy above Hull

0.4221

eV/atom

Uncorrected Energy

-9.1220

eV/atom

Volume/atom

11.32

Å³

c/a Ratio

2.7781

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.5643

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031480

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

N · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.600

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9503

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9005

J/mol·K

Ω Parameter

0.0758

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

30.964%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6910

smaller = more stable mixing

VEC

5.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-106.720

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8650

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.374

Family

Interstitial Alloy

Matrix Element

N · 0.600

Related Tasks

Related computation task IDs (5)

aaadocgh aaadvsam aaadyqem aaaeqctv aaafbbry

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079356

Reference Citation

The crystal structure and related material properties of NbCrN3 were obtained from the Materials Project database (MP-ID: mp-1079356, 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_NbCrN3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.44150200
_cell_length_b   3.44150200
_cell_length_c   9.56080300
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrN3
_chemical_formula_sum   'Nb2 Cr2 N6'
_cell_volume   113.23753899
_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  0.00000000  0.50000000  0.62100700  1.0
  Nb  Nb1  1  0.50000000  0.00000000  0.37899300  1.0
  Cr  Cr2  1  0.00000000  0.50000000  0.08774500  1.0
  Cr  Cr3  1  0.50000000  0.00000000  0.91225500  1.0
  N  N4  1  0.00000000  0.50000000  0.27002700  1.0
  N  N5  1  0.50000000  0.00000000  0.72997300  1.0
  N  N6  1  0.50000000  0.50000000  0.00000000  1.0
  N  N7  1  0.00000000  0.00000000  0.00000000  1.0
  N  N8  1  0.00000000  0.00000000  0.50000000  1.0
  N  N9  1  0.50000000  0.50000000  0.50000000  1.0

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