Sc6Ni20As13
High-Entropy Materials HEA Traditional Materials TRAMP-ID: mp-3292133 · Space group: P-6 (#174)
Basic Information
Formula
Sc6Ni20As13
MP-ID
mp-3292133
Elements
3
Sites
39
Density
7.4736
g/cm³
Volume
537.16
ų
Cell a
12.9160
Å
Cell b
12.9160
Å
Cell c
3.7180
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-6
Point Group
-6
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 |
|---|---|---|---|
| 7.90 | 11.1856 | 21.3 | (1,0,-1,0) |
| 13.71 | 6.4580 | 2.8 | (2,-1,-1,0) |
| 15.85 | 5.5928 | 3.5 | (2,0,-2,0) |
| 21.01 | 4.2278 | 14.4 | (3,-1,-2,0) |
| 23.87 | 3.7285 | 2.1 | (3,0,-3,0) |
| 25.24 | 3.5282 | 18.6 | (1,0,-1,1) |
| 27.69 | 3.2222 | 1.3 | (2,-1,-1,1) |
| 28.78 | 3.1023 | 9.1 | (4,-1,-3,0) |
| 32.01 | 2.7964 | 2.0 | (4,0,-4,0) |
| 32.06 | 2.7920 | 2.1 | (3,-1,-2,1) |
| 34.05 | 2.6328 | 5.3 | (3,0,-3,1) |
| 34.97 | 2.5662 | 4.4 | (5,-2,-3,0) |
| 36.82 | 2.4409 | 4.4 | (5,-1,-4,0) |
| 36.87 | 2.4379 | 20.6 | (4,-2,-2,1) |
| 37.77 | 2.3820 | 100.0 | (4,-1,-3,1) |
| 40.32 | 2.2371 | 2.0 | (5,0,-5,0) |
| 40.36 | 2.2349 | 18.5 | (4,0,-4,1) |
| 42.78 | 2.1139 | 7.5 | (6,-2,-4,0) |
| 42.82 | 2.1120 | 22.5 | (5,-2,-3,1) |
| 44.40 | 2.0405 | 3.9 | (5,-4,-1,1) |
| 44.40 | 2.0405 | 7.8 | (5,-1,-4,1) |
| 45.13 | 2.0090 | 12.2 | (6,-1,-5,0) |
| 47.43 | 1.9169 | 2.0 | (5,0,-5,1) |
| 48.85 | 1.8643 | 1.5 | (6,0,-6,0) |
Energy Properties
Formation Energy/atom
-0.66221
eV/atom
Energy/atom
-13.46281
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.4628
eV/atom
Volume/atom
13.77
ų
c/a Ratio
0.2879
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3264
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000610
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.513
Element Family
3d-TM
Solute Fraction
0.487
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9967
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2862
J/mol·K
Ω Parameter
0.9022
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.240%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2661
smaller = more stable mixing
VEC
6.590
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-14.038
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9072
SS Former
0
Phase Tendency
IM
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.638
Family
Ni-based Alloy
Matrix Element
Ni · 0.513
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292133
Reference Citation
The crystal structure and related material properties of Sc6Ni20As13 were obtained from the Materials Project database (MP-ID: mp-3292133, 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_Sc6Ni20As13
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.91603323
_cell_length_b 12.91603336
_cell_length_c 3.71802640
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000217
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc6Ni20As13
_chemical_formula_sum 'Sc6 Ni20 As13'
_cell_volume 537.15720187
_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 0.52423675 0.80734763 0.00000000 1.0
Sc Sc1 1 0.28311087 0.47576325 0.00000000 1.0
Sc Sc2 1 0.19265237 0.71688913 0.00000000 1.0
Sc Sc3 1 0.80692407 0.28254290 0.50000000 1.0
Sc Sc4 1 0.47561883 0.19307593 0.50000000 1.0
Sc Sc5 1 0.71745710 0.52438117 0.50000000 1.0
Ni Ni6 1 0.79941674 0.90528483 0.00000000 1.0
Ni Ni7 1 0.10586708 0.20058326 0.00000000 1.0
Ni Ni8 1 0.09471517 0.89413292 0.00000000 1.0
Ni Ni9 1 0.33333300 0.66666700 0.50000000 1.0
Ni Ni10 1 0.92451764 0.08209740 0.50000000 1.0
Ni Ni11 1 0.15757976 0.07548236 0.50000000 1.0
Ni Ni12 1 0.91790260 0.84242024 0.50000000 1.0
Ni Ni13 1 0.66666700 0.33333300 0.00000000 1.0
Ni Ni14 1 0.56413391 0.58135880 0.00000000 1.0
Ni Ni15 1 0.01722489 0.43586609 0.00000000 1.0
Ni Ni16 1 0.41864120 0.98277511 0.00000000 1.0
Ni Ni17 1 0.67896963 0.74909998 0.50000000 1.0
Ni Ni18 1 0.07013135 0.32103037 0.50000000 1.0
Ni Ni19 1 0.25090002 0.92986865 0.50000000 1.0
Ni Ni20 1 0.98247705 0.56353225 0.50000000 1.0
Ni Ni21 1 0.58105520 0.01752295 0.50000000 1.0
Ni Ni22 1 0.43646775 0.41894480 0.50000000 1.0
Ni Ni23 1 0.75172257 0.07533327 0.00000000 1.0
Ni Ni24 1 0.32361170 0.24827743 0.00000000 1.0
Ni Ni25 1 0.92466673 0.67638830 0.00000000 1.0
As As26 1 0.47337203 0.61506435 0.50000000 1.0
As As27 1 0.14169232 0.52662797 0.50000000 1.0
As As28 1 0.38493565 0.85830768 0.50000000 1.0
As As29 1 0.71090459 0.94461207 0.50000000 1.0
As As30 1 0.23370848 0.28909541 0.50000000 1.0
As As31 1 0.05538793 0.76629152 0.50000000 1.0
As As32 1 0.85845787 0.47287768 0.00000000 1.0
As As33 1 0.61442081 0.14154213 0.00000000 1.0
As As34 1 0.52712232 0.38557919 0.00000000 1.0
As As35 1 0.94232256 0.23126046 0.00000000 1.0
As As36 1 0.28893791 0.05767744 0.00000000 1.0
As As37 1 0.76873954 0.71106209 0.00000000 1.0
As As38 1 0.00000000 0.00000000 0.00000000 1.0
