Basic Information
Formula
ScB4Ir3
MP-ID
mp-10114
Elements
3
Sites
16
Density
12.7571
g/cm³
Volume
173.08
ų
Cell a
7.6026
Å
Cell b
7.6026
Å
Cell c
3.4578
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/m
Point Group
6/m
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 13.45 | 6.5840 | 15.1 | (1,0,-1,0) |
| 23.40 | 3.8013 | 59.9 | (2,-1,-1,0) |
| 27.09 | 3.2920 | 37.0 | (2,0,-2,0) |
| 29.17 | 3.0613 | 11.1 | (1,0,-1,1) |
| 35.08 | 2.5579 | 100.0 | (2,-1,-1,1) |
| 35.08 | 2.5579 | 50.0 | (1,1,-2,1) |
| 36.09 | 2.4885 | 23.8 | (3,-1,-2,0) |
| 36.09 | 2.4885 | 23.7 | (2,1,-3,0) |
| 37.73 | 2.3843 | 39.1 | (2,-2,0,1) |
| 37.73 | 2.3843 | 78.2 | (2,0,-2,1) |
| 41.13 | 2.1947 | 9.9 | (3,-3,0,0) |
| 41.13 | 2.1947 | 19.7 | (3,0,-3,0) |
| 44.88 | 2.0198 | 28.1 | (3,-1,-2,1) |
| 47.86 | 1.9007 | 2.8 | (4,-2,-2,0) |
| 49.94 | 1.8261 | 72.4 | (4,-1,-3,0) |
| 52.96 | 1.7289 | 24.1 | (0,0,0,2) |
| 55.14 | 1.6656 | 11.6 | (4,-2,-2,1) |
| 57.03 | 1.6147 | 50.7 | (4,-1,-3,1) |
| 58.66 | 1.5738 | 12.0 | (2,-1,-1,2) |
| 60.48 | 1.5307 | 9.8 | (2,0,-2,2) |
| 61.38 | 1.5105 | 4.1 | (5,-2,-3,0) |
| 61.38 | 1.5105 | 2.0 | (3,2,-5,0) |
| 65.77 | 1.4199 | 17.2 | (3,-1,-2,2) |
| 67.69 | 1.3842 | 17.9 | (5,-2,-3,1) |
Energy Properties
Formation Energy/atom
-0.58562
eV/atom
Energy/atom
-8.03129
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.3605
eV/atom
Volume/atom
10.82
ų
c/a Ratio
0.4548
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.500
Element Family
Metalloid-Nonmetal
Solute Fraction
0.500
Interstitial Fraction
0.500
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
0.6215
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.596%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2584
smaller = more stable mixing
VEC
5.250
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-31.648
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8869
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10114
Reference Citation
The crystal structure and related material properties of ScB4Ir3 were obtained from the Materials Project database (MP-ID: mp-10114, 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_ScB4Ir3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.60258757
_cell_length_b 7.60258749
_cell_length_c 3.45779155
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000525
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScB4Ir3
_chemical_formula_sum 'Sc2 B8 Ir6'
_cell_volume 173.08214767
_cell_formula_units_Z 2
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 0.33333300 0.66666700 0.75000000 1.0
Sc Sc1 1 0.66666700 0.33333300 0.25000000 1.0
B B2 1 0.59866227 0.54846978 0.75000000 1.0
B B3 1 0.05019250 0.59866227 0.25000000 1.0
B B4 1 0.54846978 0.94980750 0.25000000 1.0
B B5 1 0.45153022 0.05019250 0.75000000 1.0
B B6 1 0.00000000 -0.00000000 -0.00000000 1.0
B B7 1 0.40133773 0.45153022 0.25000000 1.0
B B8 1 0.00000000 -0.00000000 0.50000000 1.0
B B9 1 0.94980750 0.40133773 0.75000000 1.0
Ir Ir10 1 0.74688617 0.07647980 0.75000000 1.0
Ir Ir11 1 0.32959362 0.25311383 0.75000000 1.0
Ir Ir12 1 0.67040638 0.74688617 0.25000000 1.0
Ir Ir13 1 0.07647980 0.32959362 0.25000000 1.0
Ir Ir14 1 0.25311383 0.92352020 0.25000000 1.0
Ir Ir15 1 0.92352020 0.67040638 0.75000000 1.0
