Sc3NiC4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1025464 · Space group: Immm (#71)

Materials Project API

Basic Information

Formula

Sc3NiC4

MP-ID

mp-1025464

Elements

Sites

Density

4.4909

g/cm³

Volume

89.33

Å³

Cell a

3.4569

Cell b

4.3546

Cell c

6.5533

α Angle

109.41

β Angle

105.29

γ Angle

90.00

Space Group

Immm

Point Group

mmm

Crystal System

Orthorhombic

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
14.93	5.9344	17.0	(0,0,1)
21.74	4.0882	9.0	(0,1,-1)
26.86	3.3190	1.3	(1,0,-1)
30.12	2.9672	6.0	(0,0,2)
30.53	2.9282	6.2	(0,1,-2)
34.45	2.6032	10.7	(1,0,-2)
36.48	2.4632	100.0	(1,1,-2)
41.47	2.1773	18.3	(0,2,-1)
43.42	2.0842	13.6	(0,1,-3)
44.31	2.0441	2.1	(0,2,-2)
45.34	2.0000	7.3	(1,1,-3)
45.34	2.0000	21.9	(1,-1,2)
45.87	1.9781	12.4	(0,0,3)
46.40	1.9568	6.1	(1,0,-3)
52.10	1.7554	4.6	(0,2,-3)
52.10	1.7554	4.6	(0,2,1)
52.98	1.7285	14.5	(2,0,-1)
54.98	1.6701	12.6	(1,2,-3)
55.36	1.6595	1.1	(2,0,-2)
57.72	1.5973	1.8	(1,1,-4)
57.93	1.5920	1.1	(2,1,-2)
60.85	1.5223	1.0	(1,0,-4)
60.85	1.5223	1.0	(1,0,3)
62.39	1.4885	1.4	(2,1,-3)

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Energy Properties

Formation Energy/atom

-0.42780

eV/atom

Energy/atom

-8.14048

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-11.2739

eV/atom

Volume/atom

11.17

Å³

c/a Ratio

1.8957

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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

0.9743

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1005

J/mol·K

Ω Parameter

0.2352

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.425%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5525

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-96.697

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8869

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.530

Family

Interstitial Alloy

Matrix Element

C · 0.500

Related Tasks

Related computation task IDs (5)

aaadmtsk aaaemdfx aaaeuqoh aaaezxgn aaafxgqr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1025464

Reference Citation

The crystal structure and related material properties of Sc3NiC4 were obtained from the Materials Project database (MP-ID: mp-1025464, 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_Sc3NiC4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.45690090
_cell_length_b   4.35461662
_cell_length_c   6.55329841
_cell_angle_alpha   109.40517052
_cell_angle_beta   105.29285853
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3NiC4
_chemical_formula_sum   'Sc3 Ni1 C4'
_cell_volume   89.33386827
_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  0.68728347  0.18728347  0.37456794  1.0
  Sc  Sc1  1  0.31271653  0.81271653  0.62543206  1.0
  Sc  Sc2  1  0.50000000  0.50000000  -0.00000000  1.0
  Ni  Ni3  1  -0.00000000  -0.00000000  -0.00000000  1.0
  C  C4  1  0.12414054  0.45681125  0.24828207  1.0
  C  C5  1  0.87585946  0.54318875  0.75171793  1.0
  C  C6  1  0.12414054  0.79146982  0.24828207  1.0
  C  C7  1  0.87585946  0.20853018  0.75171793  1.0

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