Basic Information
Formula
Sc3BPb
MP-ID
mp-10133
Elements
3
Sites
5
Density
5.7242
g/cm³
Volume
102.37
ų
Cell a
4.6779
Å
Cell b
4.6779
Å
Cell c
4.6779
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
Yes
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 |
|---|---|---|---|
| 18.97 | 4.6779 | 56.1 | (1,0,0) |
| 26.95 | 3.3078 | 64.6 | (1,1,0) |
| 33.17 | 2.7008 | 100.0 | (1,1,1) |
| 38.49 | 2.3390 | 54.6 | (2,0,0) |
| 43.25 | 2.0920 | 31.8 | (2,1,0) |
| 47.62 | 1.9098 | 29.1 | (2,1,1) |
| 55.57 | 1.6539 | 36.4 | (2,2,0) |
| 59.26 | 1.5593 | 16.7 | (2,2,1) |
| 62.82 | 1.4793 | 13.2 | (3,1,0) |
| 66.27 | 1.4105 | 39.1 | (3,1,1) |
| 69.62 | 1.3504 | 12.2 | (2,2,2) |
| 72.91 | 1.2974 | 7.6 | (3,2,0) |
| 76.14 | 1.2502 | 15.8 | (3,2,1) |
| 82.48 | 1.1695 | 5.8 | (4,0,0) |
| 85.61 | 1.1346 | 10.6 | (4,1,0) |
| 88.72 | 1.1026 | 8.7 | (4,1,1) |
Energy Properties
Formation Energy/atom
-0.61349
eV/atom
Energy/atom
-20.17888
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.1789
eV/atom
Volume/atom
20.47
ų
c/a Ratio
1.0000
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
KVRH
79.042
GPa
GVRH
65.681
GPa
Young's Modulus E
154.303
GPa
Poisson Ratio ν
0.175
Pugh Ratio K/G
1.203
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.098
Lame λ
35.255
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.600
Element Family
3d-TM
Solute Fraction
0.400
Interstitial Fraction
0.200
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
0.5008
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
20.318%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4144
smaller = more stable mixing
VEC
3.200
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.475
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8650
SS Former
0
Phase Tendency
AM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10133
Reference Citation
The crystal structure and related material properties of Sc3BPb were obtained from the Materials Project database (MP-ID: mp-10133, 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_Sc3BPb
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.67792943
_cell_length_b 4.67792943
_cell_length_c 4.67792943
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc3BPb
_chemical_formula_sum 'Sc3 B1 Pb1'
_cell_volume 102.36724083
_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 0.50000000 -0.00000000 0.50000000 1.0
Sc Sc1 1 -0.00000000 0.50000000 0.50000000 1.0
Sc Sc2 1 0.50000000 0.50000000 -0.00000000 1.0
B B3 1 0.50000000 0.50000000 0.50000000 1.0
Pb Pb4 1 -0.00000000 -0.00000000 -0.00000000 1.0
