NbCr(BRu)2

High-Entropy Materials HEA

MP-ID: mp-3294782 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NbCr(BRu)2

MP-ID

mp-3294782

Elements

Sites

Density

9.0868

g/cm³

Volume

202.11

Å³

Cell a

2.9957

Cell b

8.8261

Cell c

8.8263

α Angle

120.00

β Angle

90.00

γ Angle

90.00

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
11.58	7.6439	23.3	(0,0,0,1)
11.58	7.6437	46.7	(0,1,-1,-1)
20.12	4.4132	2.5	(0,1,-1,-2)
20.12	4.4131	1.3	(0,2,-2,-1)
29.82	2.9957	9.4	(1,0,-1,0)
30.95	2.8891	18.7	(0,1,-1,-3)
30.95	2.8891	18.7	(0,2,-2,-3)
30.95	2.8890	18.7	(0,3,-3,-2)
32.09	2.7892	12.2	(1,0,-1,1)
32.09	2.7892	24.4	(1,1,-2,-1)
35.22	2.5480	3.9	(0,0,0,3)
35.22	2.5479	7.8	(0,3,-3,-3)
36.24	2.4786	65.7	(1,1,-2,-2)
36.24	2.4786	32.9	(1,2,-3,-1)
38.17	2.3578	24.2	(1,0,-1,2)
38.17	2.3578	48.3	(1,2,-3,-2)
40.90	2.2066	97.4	(0,2,-2,-4)
40.90	2.2065	48.7	(0,4,-4,-2)
42.65	2.1200	48.0	(0,1,-1,-4)
42.65	2.1200	48.1	(0,3,-3,-4)
42.65	2.1200	48.0	(0,4,-4,-3)
43.52	2.0796	100.0	(1,1,-2,-3)
43.52	2.0796	100.0	(1,2,-3,-3)
43.52	2.0796	100.0	(1,3,-4,-2)

Get direct link

Energy Properties

Formation Energy/atom

-0.45338

eV/atom

Energy/atom

-18.01158

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-18.0116

eV/atom

Volume/atom

11.23

Å³

c/a Ratio

2.9463

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9431

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.014560

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

B · 0.333

Element Family

Metalloid-Nonmetal

Solute Fraction

0.667

Interstitial Fraction

0.333

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3297

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

11.0548

J/mol·K

Ω Parameter

0.6272

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

18.368%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2407

smaller = more stable mixing

VEC

5.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.599

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9591

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahflyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3294782

Reference Citation

The crystal structure and related material properties of NbCr(BRu)2 were obtained from the Materials Project database (MP-ID: mp-3294782, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_NbCr(BRu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   2.99574130
_cell_length_b   8.82614076
_cell_length_c   8.82633203
_cell_angle_alpha   119.99928369
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCr(BRu)2
_chemical_formula_sum   'Nb3 Cr3 B6 Ru6'
_cell_volume   202.11064296
_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  0.00000000  0.59173447  1.00000000  1.0
  Nb  Nb1  1  0.00000000  0.40830324  0.40830576  1.0
  Nb  Nb2  1  0.00000000  0.99999848  0.59169424  1.0
  Cr  Cr3  1  0.00000000  0.82671533  0.82674607  1.0
  Cr  Cr4  1  0.00000000  0.99996826  0.17325393  1.0
  Cr  Cr5  1  0.00000000  0.17321977  0.00000000  1.0
  B  B6  1  0.50000000  0.99997614  0.00000000  1.0
  B  B7  1  0.50000000  0.80166460  0.00000000  1.0
  B  B8  1  0.50000000  0.19830562  0.19832941  1.0
  B  B9  1  0.50000000  0.99997622  0.80167059  1.0
  B  B10  1  0.00000000  0.33333390  0.66667389  1.0
  B  B11  1  0.00000000  0.66666000  0.33332611  1.0
  Ru  Ru12  1  0.50000000  0.53679228  0.71860227  1.0
  Ru  Ru13  1  0.50000000  0.18177977  0.46323243  1.0
  Ru  Ru14  1  0.50000000  0.28145512  0.81817869  1.0
  Ru  Ru15  1  0.50000000  0.81819101  0.28139773  1.0
  Ru  Ru16  1  0.50000000  0.71854834  0.53676757  1.0
  Ru  Ru17  1  0.50000000  0.46327643  0.18182131  1.0

Get direct link