ScTaC2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201004 · Space group: R-3m (#166)

Materials Project API

Basic Information

Formula

ScTaC2

MP-ID

mp-3201004

Elements

Sites

Density

8.8261

g/cm³

Volume

47.02

Å³

Cell a

5.6158

Cell b

5.6158

Cell c

5.6158

α Angle

33.10

β Angle

33.10

γ Angle

33.10

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
16.72	5.3032	100.0	(1,1,1)
32.81	2.7299	57.8	(1,0,0)
33.80	2.6516	41.5	(2,2,2)
34.27	2.6168	79.8	(1,0,1)
34.27	2.6168	39.9	(1,1,0)
39.64	2.2737	38.7	(1,1,2)
39.64	2.2737	77.5	(2,1,1)
43.30	2.0897	17.9	(2,1,2)
43.30	2.0897	9.0	(2,2,1)
51.71	1.7677	5.3	(3,3,3)
52.04	1.7573	6.0	(2,2,3)
52.04	1.7573	12.0	(3,2,2)
57.00	1.6157	25.7	(3,2,3)
57.00	1.6157	12.8	(3,3,2)
57.61	1.5999	37.5	(1,0,-1)
60.44	1.5317	15.0	(2,0,1)
60.44	1.5317	7.5	(2,1,0)
67.91	1.3803	5.2	(1,-1,1)
67.91	1.3803	2.6	(1,1,-1)
67.94	1.3797	5.7	(3,3,4)
67.94	1.3797	11.4	(4,3,3)
68.50	1.3698	11.1	(2,1,3)
68.50	1.3698	11.1	(3,1,2)
68.50	1.3698	11.1	(3,2,1)

Get direct link

Energy Properties

Formation Energy/atom

-0.81072

eV/atom

Energy/atom

-20.78192

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-20.7819

eV/atom

Volume/atom

11.76

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

0.2611

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

33.691%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5622

smaller = more stable mixing

VEC

4.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-105.546

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)

aaahadfo

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201004

Reference Citation

The crystal structure and related material properties of ScTaC2 were obtained from the Materials Project database (MP-ID: mp-3201004, 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_ScTaC2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.61574502
_cell_length_b   5.61574501
_cell_length_c   5.61574574
_cell_angle_alpha   33.10433089
_cell_angle_beta   33.10433054
_cell_angle_gamma   33.10433514
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ScTaC2
_chemical_formula_sum   'Sc1 Ta1 C2'
_cell_volume   47.02099579
_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
  Ta  Ta1  1  0.50000000  0.50000000  0.50000000  1.0
  C  C2  1  0.24450516  0.24450516  0.24450516  1.0
  C  C3  1  0.75549484  0.75549484  0.75549484  1.0

Get direct link