Sc4Tc3Ni17P12
High-Entropy Materials HEAMP-ID: mp-3292105 · Space group: Pm (#6)
Basic Information
Formula
Sc4Tc3Ni17P12
MP-ID
mp-3292105
Elements
4
Sites
36
Density
7.0100
g/cm³
Volume
436.65
ų
Cell a
3.6176
Å
Cell b
10.3029
Å
Cell c
11.7151
Å
α Angle
90.14
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 7.55 | 11.7150 | 1.7 | (0,0,1) |
| 11.42 | 7.7459 | 8.4 | (0,1,-1) |
| 11.45 | 7.7274 | 8.5 | (0,1,1) |
| 15.13 | 5.8575 | 33.1 | (0,0,2) |
| 17.21 | 5.1514 | 4.6 | (0,2,0) |
| 18.80 | 4.7199 | 8.6 | (0,2,-1) |
| 18.83 | 4.7115 | 15.5 | (0,2,1) |
| 24.36 | 3.6545 | 1.0 | (0,1,-3) |
| 24.40 | 3.6486 | 1.0 | (0,1,3) |
| 30.13 | 2.9658 | 3.4 | (0,3,-2) |
| 30.20 | 2.9595 | 5.9 | (0,3,2) |
| 30.30 | 2.9502 | 3.0 | (1,1,-2) |
| 30.32 | 2.9481 | 2.9 | (1,1,2) |
| 30.52 | 2.9288 | 8.3 | (0,0,4) |
| 31.15 | 2.8713 | 5.1 | (1,2,-1) |
| 31.17 | 2.8694 | 5.4 | (1,2,1) |
| 33.91 | 2.6437 | 2.9 | (1,2,-2) |
| 33.95 | 2.6408 | 2.2 | (1,2,2) |
| 34.74 | 2.5820 | 1.9 | (0,3,-3) |
| 34.83 | 2.5758 | 1.5 | (0,3,3) |
| 34.90 | 2.5710 | 1.2 | (1,1,-3) |
| 35.21 | 2.5487 | 1.1 | (0,2,-4) |
| 35.29 | 2.5434 | 1.1 | (0,2,4) |
| 35.67 | 2.5169 | 1.2 | (0,4,-1) |
Energy Properties
Formation Energy/atom
-0.83133
eV/atom
Energy/atom
-12.92027
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-12.9203
eV/atom
Volume/atom
12.13
ų
c/a Ratio
3.2383
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0336
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000080
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.472
Element Family
3d-TM
Solute Fraction
0.528
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1717
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.7417
J/mol·K
Ω Parameter
0.3253
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.332%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2424
smaller = more stable mixing
VEC
7.139
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-39.704
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8452
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292105
Reference Citation
The crystal structure and related material properties of Sc4Tc3Ni17P12 were obtained from the Materials Project database (MP-ID: mp-3292105, 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…
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Raw CIF Data
# generated using pymatgen
data_Sc4Tc3Ni17P12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.61764135
_cell_length_b 10.30291833
_cell_length_c 11.71507420
_cell_angle_alpha 90.13798525
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4Tc3Ni17P12
_chemical_formula_sum 'Sc4 Tc3 Ni17 P12'
_cell_volume 436.64606553
_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 0.25000000 0.58488780 0.70433294 1.0
Sc Sc1 1 0.25000000 0.91316479 0.20765673 1.0
Sc Sc2 1 0.75000000 0.41146722 0.29473181 1.0
Sc Sc3 1 0.75000000 0.08851023 0.79299794 1.0
Tc Tc4 1 0.25000000 0.71474116 0.99162146 1.0
Tc Tc5 1 0.25000000 0.79204491 0.48496452 1.0
Tc Tc6 1 0.75000000 0.28564358 0.01173998 1.0
Ni Ni7 1 0.75000000 0.21658952 0.50995262 1.0
Ni Ni8 1 0.25000000 0.40893021 0.48708950 1.0
Ni Ni9 1 0.25000000 0.08926438 0.98435184 1.0
Ni Ni10 1 0.75000000 0.58967320 0.51480775 1.0
Ni Ni11 1 0.75000000 0.91177958 0.01235535 1.0
Ni Ni12 1 0.25000000 0.21890295 0.18128517 1.0
Ni Ni13 1 0.25000000 0.27851830 0.67814803 1.0
Ni Ni14 1 0.75000000 0.77674580 0.81948616 1.0
Ni Ni15 1 0.75000000 0.72166904 0.31826442 1.0
Ni Ni16 1 0.25000000 0.88425109 0.70264534 1.0
Ni Ni17 1 0.25000000 0.60814969 0.20622582 1.0
Ni Ni18 1 0.75000000 0.11578478 0.29885634 1.0
Ni Ni19 1 0.75000000 0.38541734 0.79564011 1.0
Ni Ni20 1 0.25000000 0.46471400 0.92889034 1.0
Ni Ni21 1 0.25000000 0.04058954 0.43118475 1.0
Ni Ni22 1 0.75000000 0.53552265 0.07151244 1.0
Ni Ni23 1 0.75000000 0.96958009 0.56987701 1.0
P P24 1 0.25000000 0.41627877 0.11485118 1.0
P P25 1 0.25000000 0.08096005 0.61685927 1.0
P P26 1 0.75000000 0.58078530 0.88488111 1.0
P P27 1 0.75000000 0.91805641 0.38546062 1.0
P P28 1 0.25000000 0.26464355 0.86849144 1.0
P P29 1 0.25000000 0.23766452 0.37105450 1.0
P P30 1 0.75000000 0.73660953 0.13036052 1.0
P P31 1 0.75000000 0.76483370 0.62958964 1.0
P P32 1 0.25000000 0.59380960 0.39073393 1.0
P P33 1 0.25000000 0.90454318 0.88723800 1.0
P P34 1 0.75000000 0.40162599 0.60930436 1.0
P P35 1 0.75000000 0.09364654 0.11255804 1.0
