LiSc(Pa3Sb5)2
High-Entropy Materials HEAMP-ID: mp-3292536 · Space group: P-31m (#162)
Basic Information
Formula
LiSc(Pa3Sb5)2
MP-ID
mp-3292536
Elements
4
Sites
18
Density
9.5010
g/cm³
Volume
464.15
ų
Cell a
9.3059
Å
Cell b
9.3059
Å
Cell c
6.1890
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-31m
Point Group
-3m
Crystal System
Trigonal
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 |
|---|---|---|---|
| 10.98 | 8.0591 | 17.0 | (1,0,-1,0) |
| 19.07 | 4.6529 | 11.9 | (2,-1,-1,0) |
| 22.06 | 4.0296 | 2.2 | (2,0,-2,0) |
| 23.93 | 3.7191 | 27.5 | (2,-1,-1,1) |
| 28.85 | 3.0945 | 28.6 | (0,0,0,2) |
| 29.32 | 3.0461 | 13.0 | (3,-1,-2,0) |
| 30.96 | 2.8888 | 1.4 | (1,0,-1,2) |
| 32.77 | 2.7330 | 100.0 | (3,-1,-2,1) |
| 33.35 | 2.6864 | 80.2 | (3,0,-3,0) |
| 34.82 | 2.5767 | 90.1 | (2,-1,-1,2) |
| 36.61 | 2.4543 | 12.6 | (2,0,-2,2) |
| 40.35 | 2.2352 | 2.2 | (1,3,-4,0) |
| 40.35 | 2.2352 | 4.4 | (4,-1,-3,0) |
| 41.47 | 2.1777 | 8.8 | (4,-2,-2,1) |
| 43.03 | 2.1023 | 42.0 | (4,-1,-3,1) |
| 44.67 | 2.0286 | 12.1 | (3,0,-3,2) |
| 48.26 | 1.8859 | 3.1 | (1,1,-2,3) |
| 48.26 | 1.8859 | 1.6 | (2,-1,-1,3) |
| 48.98 | 1.8596 | 18.2 | (4,-2,-2,2) |
| 49.29 | 1.8489 | 1.2 | (5,-2,-3,0) |
| 51.59 | 1.7715 | 10.1 | (5,-2,-3,1) |
| 53.66 | 1.7081 | 24.9 | (3,-1,-2,3) |
| 54.33 | 1.6884 | 2.9 | (4,0,-4,2) |
| 57.15 | 1.6118 | 2.4 | (0,5,-5,0) |
Energy Properties
Formation Energy/atom
-0.76090
eV/atom
Energy/atom
-41.42671
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-41.4267
eV/atom
Volume/atom
25.79
ų
c/a Ratio
0.6651
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
6.5628
μB
Mag. Ordering
FM
Mag. Sites
6
Magnetization/Volume
0.014140
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sb · 0.556
Element Family
PostTransition-Noble
Solute Fraction
0.444
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0139
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4296
J/mol·K
Ω Parameter
0.9437
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.168%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3345
smaller = more stable mixing
VEC
4.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.092
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7314
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292536
Reference Citation
The crystal structure and related material properties of LiSc(Pa3Sb5)2 were obtained from the Materials Project database (MP-ID: mp-3292536, 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_LiSc(Pa3Sb5)2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 9.30585767
_cell_length_b 9.30585815
_cell_length_c 6.18895069
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999830
_symmetry_Int_Tables_number 1
_chemical_formula_structural LiSc(Pa3Sb5)2
_chemical_formula_sum 'Li1 Sc1 Pa6 Sb10'
_cell_volume 464.15228810
_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
Li Li0 1 0.00000000 0.00000000 0.00000000 1.0
Sc Sc1 1 0.00000000 0.00000000 0.50000000 1.0
Pa Pa2 1 0.38934875 0.00000000 0.75048966 1.0
Pa Pa3 1 0.38934875 0.38934875 0.24951034 1.0
Pa Pa4 1 1.00000000 0.61065125 0.24951034 1.0
Pa Pa5 1 0.00000000 0.38934875 0.75048966 1.0
Pa Pa6 1 0.61065125 0.61065125 0.75048966 1.0
Pa Pa7 1 0.61065125 0.00000000 0.24951034 1.0
Sb Sb8 1 0.66666700 0.33333300 0.50000000 1.0
Sb Sb9 1 0.33333300 0.66666700 0.00000000 1.0
Sb Sb10 1 0.73598346 0.00000000 0.75304214 1.0
Sb Sb11 1 0.73598346 0.73598346 0.24695786 1.0
Sb Sb12 1 0.33333300 0.66666700 0.50000000 1.0
Sb Sb13 1 0.66666700 0.33333300 0.00000000 1.0
Sb Sb14 1 0.26401654 0.00000000 0.24695786 1.0
Sb Sb15 1 0.26401654 0.26401654 0.75304214 1.0
Sb Sb16 1 0.00000000 0.73598346 0.75304214 1.0
Sb Sb17 1 1.00000000 0.26401654 0.24695786 1.0
