NbCrSi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-9916 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

NbCrSi

MP-ID

mp-9916

Elements

Sites

Density

6.7718

g/cm³

Volume

127.26

Å³

Cell a

6.6505

Cell b

6.6505

Cell c

3.3223

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

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
26.81	3.3253	20.2	(2,-1,-1,0)
26.83	3.3223	3.7	(0,0,0,1)
31.06	2.8798	7.1	(2,0,-2,0)
31.06	2.8798	3.6	(2,-2,0,0)
31.08	2.8778	5.5	(1,0,-1,1)
38.30	2.3503	100.0	(2,-1,-1,1)
41.48	2.1769	15.2	(2,1,-3,0)
41.48	2.1769	30.5	(3,-1,-2,0)
41.50	2.1761	58.1	(2,0,-2,1)
47.35	1.9198	13.9	(3,0,-3,0)
47.35	1.9198	6.9	(3,-3,0,0)
50.10	1.8208	6.7	(3,-1,-2,1)
55.25	1.6626	1.9	(4,-2,-2,0)
55.30	1.6612	14.9	(0,0,0,2)
57.71	1.5974	5.0	(3,1,-4,0)
57.71	1.5974	9.9	(4,-1,-3,0)
62.46	1.4868	3.4	(4,-2,-2,1)
62.50	1.4860	3.8	(2,-1,-1,2)
64.74	1.4399	1.1	(4,0,-4,0)
64.76	1.4396	23.1	(4,-1,-3,1)
64.79	1.4389	2.6	(2,0,-2,2)
71.39	1.3213	1.8	(5,-2,-3,0)
71.40	1.3211	1.8	(4,0,-4,1)
71.43	1.3206	16.3	(3,-1,-2,2)

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Energy Properties

Formation Energy/atom

-0.43489

eV/atom

Energy/atom

-16.62862

eV/atom

Energy above Hull

0.0253

eV/atom

Uncorrected Energy

-8.8924

eV/atom

Volume/atom

14.14

Å³

c/a Ratio

0.4996

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.2272

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.001790

μB/Å³

Elastic Properties

K_VRH

209.159

GPa

G_VRH

116.095

GPa

Young's Modulus E

293.907

GPa

Poisson Ratio ν

0.266

Pugh Ratio K/G

1.802

Vickers Hardness Est.

13.211

GPa

Ductility

Brittle

Anisotropy

0.347

Lame λ

131.762

GPa

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

0.4673

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

9.172%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1296

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-43.111

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.578

Family

Nb-rich Multi-Component

Matrix Element

Nb · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.3470

Homogeneous Poisson ν

0.2660

Debye Temperature

566.8

Sound Velocity

4,605.4

m/s

Homogeneity

0.2660

Related Tasks

Related computation task IDs (5)

aaadczks aaadmksa aaadspkf aaaeukli aaafcphb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-9916

Reference Citation

The crystal structure and related material properties of NbCrSi were obtained from the Materials Project database (MP-ID: mp-9916, 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_NbCrSi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65052560
_cell_length_b   6.65052560
_cell_length_c   3.32229700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999600
_symmetry_Int_Tables_number   1
_chemical_formula_structural   NbCrSi
_chemical_formula_sum   'Nb3 Cr3 Si3'
_cell_volume   127.25681282
_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  0.59539600  0.50000000  1.0
  Nb  Nb1  1  0.59539600  0.00000000  0.50000000  1.0
  Nb  Nb2  1  0.40460400  0.40460400  0.50000000  1.0
  Cr  Cr3  1  0.74638800  0.74638800  0.00000000  1.0
  Cr  Cr4  1  0.25361200  0.00000000  0.00000000  1.0
  Cr  Cr5  1  0.00000000  0.25361200  0.00000000  1.0
  Si  Si6  1  0.00000000  0.00000000  0.50000000  1.0
  Si  Si7  1  0.66666700  0.33333300  0.00000000  1.0
  Si  Si8  1  0.33333300  0.66666700  0.00000000  1.0

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