ScNbC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201635 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ScNbC2

MP-ID

mp-3201635

Elements

Sites

Density

5.6463

g/cm³

Volume

47.61

Å³

Cell a

5.6275

Cell b

5.6275

Cell c

5.6275

α Angle

33.22

β Angle

33.22

γ Angle

33.22

Space Group

R-3m

Point Group

-3m

Crystal System

Trigonal

Bravais Lattice

Stability

Yes

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
16.69	5.3122	37.6	(1,1,1)
32.63	2.7443	6.7	(0,0,1)
32.63	2.7443	13.3	(1,0,0)
33.75	2.6561	34.4	(2,2,2)
34.09	2.6298	100.0	(1,1,0)
39.47	2.2831	39.9	(1,1,2)
39.47	2.2831	79.8	(2,1,1)
43.13	2.0976	5.8	(2,1,2)
43.13	2.0976	2.9	(2,2,1)
51.62	1.7707	1.6	(3,3,3)
51.86	1.7629	2.2	(2,2,3)
51.86	1.7629	4.4	(3,2,2)
56.82	1.6204	12.5	(3,2,3)
56.82	1.6204	12.5	(2,3,3)
56.82	1.6204	12.5	(3,3,2)
57.28	1.6085	12.2	(0,1,-1)
57.28	1.6085	12.2	(1,0,-1)
57.28	1.6085	12.2	(1,-1,0)
60.10	1.5395	2.6	(1,0,2)
60.10	1.5395	5.3	(2,1,0)
67.50	1.3877	1.7	(1,-1,1)
67.74	1.3833	4.5	(3,3,4)
67.74	1.3833	9.0	(4,3,3)
68.16	1.3759	8.8	(2,1,3)

Get direct link

Energy Properties

Formation Energy/atom

-0.69786

eV/atom

Energy/atom

-14.70461

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.7046

eV/atom

Volume/atom

11.90

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

C · 0.500

Element Family

Metalloid-Nonmetal

Solute Fraction

0.500

Interstitial Fraction

0.500

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2494

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5417

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-105.808

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.509

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (1)

aaahaedv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201635

Reference Citation

The crystal structure and related material properties of ScNbC2 were obtained from the Materials Project database (MP-ID: mp-3201635, 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_ScNbC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.62749566
_cell_length_b   5.62749553
_cell_length_c   5.62749675
_cell_angle_alpha   33.21610033
_cell_angle_beta   33.21609882
_cell_angle_gamma   33.21609695
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScNbC2
_chemical_formula_sum   'Sc1 Nb1 C2'
_cell_volume   47.60881080
_cell_formula_units_Z   1
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
  Sc  Sc0  1  0.00000000  0.00000000  0.00000000  1.0
  Nb  Nb1  1  0.50000000  0.50000000  0.50000000  1.0
  C  C2  1  0.24554209  0.24554209  0.24554209  1.0
  C  C3  1  0.75445791  0.75445791  0.75445791  1.0

Get direct link