ScPaB6Mo
高熵材料 HEAMP-ID: mp-3293477 · Space group: Pbam (#55)
Basic Information
Formula
ScPaB6Mo
MP-ID
mp-3293477
Elements
4
Sites
36
Density
7.6756
g/cm³
Volume
377.99
ų
Cell a
3.6876
Å
Cell b
9.0089
Å
Cell c
11.3781
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
Stability
Yes
Packing Fraction
-
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 |
|---|---|---|---|
| 12.53 | 7.0630 | 53.0 | (0,1,1) |
| 15.58 | 5.6890 | 3.5 | (0,0,2) |
| 18.44 | 4.8102 | 36.6 | (0,1,2) |
| 19.71 | 4.5044 | 24.8 | (0,2,0) |
| 24.13 | 3.6876 | 100.0 | (1,0,0) |
| 25.22 | 3.5315 | 5.1 | (0,2,2) |
| 25.48 | 3.4955 | 2.4 | (0,1,3) |
| 27.28 | 3.2689 | 19.0 | (1,1,1) |
| 28.85 | 3.0944 | 2.7 | (1,0,2) |
| 30.55 | 2.9265 | 27.1 | (1,1,2) |
| 30.79 | 2.9035 | 57.7 | (0,3,1) |
| 30.82 | 2.9012 | 47.4 | (0,2,3) |
| 31.35 | 2.8534 | 17.2 | (1,2,0) |
| 31.45 | 2.8445 | 15.6 | (0,0,4) |
| 32.35 | 2.7677 | 1.4 | (1,2,1) |
| 33.02 | 2.7125 | 50.6 | (0,1,4) |
| 33.75 | 2.6557 | 10.8 | (0,3,2) |
| 35.19 | 2.5505 | 5.3 | (1,2,2) |
| 35.38 | 2.5369 | 1.5 | (1,1,3) |
| 37.39 | 2.4051 | 1.7 | (0,2,4) |
| 38.23 | 2.3543 | 6.4 | (0,3,3) |
| 39.50 | 2.2813 | 72.0 | (1,3,1) |
| 39.52 | 2.2801 | 60.1 | (1,2,3) |
| 40.03 | 2.2523 | 21.5 | (1,0,4) |
Energy Properties
Formation Energy/atom
-0.77345
eV/atom
Energy/atom
-18.37396
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3740
eV/atom
Volume/atom
10.50
ų
c/a Ratio
3.0855
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0936
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000250
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
0.7860
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
30.448%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2654
smaller = more stable mixing
VEC
3.375
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.330
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293477
Reference Citation
The crystal structure and related material properties of ScPaB6Mo were obtained from the Materials Project database (MP-ID: mp-3293477, 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_ScPaB6Mo
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.68755129
_cell_length_b 9.00887900
_cell_length_c 11.37804515
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScPaB6Mo
_chemical_formula_sum 'Sc4 Pa4 B24 Mo4'
_cell_volume 377.98666244
_cell_formula_units_Z 4
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 0.94530002 0.37346493 1.0
Sc Sc1 1 0.00000000 0.05469998 0.62653507 1.0
Sc Sc2 1 0.00000000 0.44530002 0.12653507 1.0
Sc Sc3 1 0.00000000 0.55469998 0.87346493 1.0
Pa Pa4 1 0.00000000 0.32054962 0.41425689 1.0
Pa Pa5 1 0.00000000 0.67945038 0.58574311 1.0
Pa Pa6 1 0.00000000 0.82054962 0.08574311 1.0
Pa Pa7 1 0.00000000 0.17945038 0.91425689 1.0
B B8 1 0.50000000 0.55431074 0.43295253 1.0
B B9 1 0.50000000 0.44568926 0.56704747 1.0
B B10 1 0.50000000 0.05431074 0.06704747 1.0
B B11 1 0.50000000 0.94568926 0.93295253 1.0
B B12 1 0.50000000 0.75399479 0.41899128 1.0
B B13 1 0.50000000 0.24600521 0.58100872 1.0
B B14 1 0.50000000 0.25399479 0.08100872 1.0
B B15 1 0.50000000 0.74600521 0.91899128 1.0
B B16 1 0.50000000 0.79451443 0.26403188 1.0
B B17 1 0.50000000 0.20548557 0.73596812 1.0
B B18 1 0.50000000 0.29451443 0.23596812 1.0
B B19 1 0.50000000 0.70548557 0.76403188 1.0
B B20 1 0.50000000 0.62910609 0.18285221 1.0
B B21 1 0.50000000 0.37089391 0.81714779 1.0
B B22 1 0.50000000 0.12910609 0.31714779 1.0
B B23 1 0.50000000 0.87089391 0.68285221 1.0
B B24 1 0.50000000 0.98102340 0.21388377 1.0
B B25 1 0.50000000 0.01897660 0.78611623 1.0
B B26 1 0.50000000 0.48102340 0.28611623 1.0
B B27 1 0.50000000 0.51897660 0.71388377 1.0
B B28 1 0.50000000 0.60022127 0.02742506 1.0
B B29 1 0.50000000 0.39977873 0.97257494 1.0
B B30 1 0.50000000 0.10022127 0.47257494 1.0
B B31 1 0.50000000 0.89977873 0.52742506 1.0
Mo Mo32 1 0.00000000 0.64033585 0.31936732 1.0
Mo Mo33 1 0.00000000 0.35966415 0.68063268 1.0
Mo Mo34 1 0.00000000 0.14033585 0.18063268 1.0
Mo Mo35 1 0.00000000 0.85966415 0.81936732 1.0
