ScIr3C
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-624739 · Space group: Pm-3m (#221)
Basic Information
Formula
ScIr3C
MP-ID
mp-624739
Elements
3
Sites
5
Density
10.2308
g/cm³
Volume
102.84
ų
Cell a
4.6851
Å
Cell b
4.6851
Å
Cell c
4.6851
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 16)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 18.94 | 4.6851 | 52.0 | (1,0,0) |
| 26.91 | 3.3129 | 15.4 | (1,1,0) |
| 33.12 | 2.7050 | 100.0 | (1,1,1) |
| 38.43 | 2.3426 | 68.5 | (2,0,0) |
| 43.18 | 2.0953 | 25.5 | (2,1,0) |
| 47.54 | 1.9127 | 7.4 | (2,1,1) |
| 55.47 | 1.6565 | 47.3 | (2,2,0) |
| 59.16 | 1.5617 | 12.6 | (2,2,1) |
| 62.71 | 1.4816 | 3.4 | (3,1,0) |
| 66.15 | 1.4126 | 42.0 | (3,1,1) |
| 69.50 | 1.3525 | 16.0 | (2,2,2) |
| 72.78 | 1.2994 | 5.5 | (3,2,0) |
| 76.00 | 1.2522 | 4.0 | (3,2,1) |
| 82.32 | 1.1713 | 7.7 | (4,0,0) |
| 85.44 | 1.1363 | 7.3 | (3,2,2) |
| 88.55 | 1.1043 | 2.2 | (4,1,1) |
Energy Properties
Formation Energy/atom
2.91945
eV/atom
Energy/atom
-5.49630
eV/atom
Energy above Hull
3.4163
eV/atom
Uncorrected Energy
-5.4963
eV/atom
Volume/atom
20.57
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0246
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000240
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.600
Element Family
5d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9503
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
7.9005
J/mol·K
Ω Parameter
0.4069
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
21.691%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3950
smaller = more stable mixing
VEC
6.800
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-53.806
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
C
Score
0.374
Family
Interstitial Alloy
Matrix Element
Ir · 0.600
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-624739
Reference Citation
The crystal structure and related material properties of ScIr3C were obtained from the Materials Project database (MP-ID: mp-624739, 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
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Raw CIF Data
# generated using pymatgen
data_ScIr3C
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.68513600
_cell_length_b 4.68513600
_cell_length_c 4.68513600
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScIr3C
_chemical_formula_sum 'Sc1 Ir3 C1'
_cell_volume 102.84107467
_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
Ir Ir1 1 0.50000000 0.00000000 0.00000000 1.0
Ir Ir2 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir3 1 0.00000000 0.00000000 0.50000000 1.0
C C4 1 0.50000000 0.50000000 0.50000000 1.0
