Tm5Sc3(Ni4P3)4
High-Entropy Materials HEAMP-ID: mp-3292145 · Space group: P-62m (#189)
Basic Information
Formula
Tm5Sc3(Ni4P3)4
MP-ID
mp-3292145
Elements
4
Sites
36
Density
7.8750
g/cm³
Volume
482.94
ų
Cell a
12.1972
Å
Cell b
12.1972
Å
Cell c
3.7484
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
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 |
|---|---|---|---|
| 8.37 | 10.5631 | 5.9 | (1,0,-1,0) |
| 14.52 | 6.0986 | 7.0 | (2,-1,-1,0) |
| 16.79 | 5.2815 | 7.1 | (2,0,-2,0) |
| 22.27 | 3.9925 | 2.9 | (3,-2,-1,0) |
| 22.27 | 3.9925 | 2.9 | (3,-1,-2,0) |
| 25.21 | 3.5326 | 9.2 | (1,0,-1,1) |
| 25.29 | 3.5210 | 1.1 | (3,0,-3,0) |
| 27.94 | 3.1934 | 10.2 | (2,-1,-1,1) |
| 29.22 | 3.0568 | 1.9 | (2,0,-2,1) |
| 29.29 | 3.0493 | 4.1 | (2,-4,2,0) |
| 29.29 | 3.0493 | 8.1 | (4,-2,-2,0) |
| 30.51 | 2.9297 | 8.3 | (4,-1,-3,0) |
| 32.77 | 2.7327 | 7.5 | (3,-1,-2,1) |
| 34.96 | 2.5664 | 15.8 | (3,0,-3,1) |
| 37.10 | 2.4233 | 7.3 | (5,-2,-3,0) |
| 37.10 | 2.4233 | 1.5 | (3,2,-5,0) |
| 38.04 | 2.3655 | 100.0 | (4,-2,-2,1) |
| 39.02 | 2.3083 | 26.4 | (4,-1,-3,1) |
| 39.08 | 2.3051 | 15.5 | (5,-4,-1,0) |
| 39.08 | 2.3051 | 7.8 | (5,-1,-4,0) |
| 41.84 | 2.1588 | 3.9 | (4,-4,0,1) |
| 41.84 | 2.1588 | 1.9 | (4,0,-4,1) |
| 42.80 | 2.1126 | 4.6 | (5,-5,0,0) |
| 42.80 | 2.1126 | 2.3 | (5,0,-5,0) |
Energy Properties
Formation Energy/atom
-1.11546
eV/atom
Energy/atom
-15.26916
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-15.2692
eV/atom
Volume/atom
13.42
ų
c/a Ratio
0.3073
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.3678
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000760
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ni · 0.444
Element Family
3d-TM
Solute Fraction
0.556
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2079
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0422
J/mol·K
Ω Parameter
0.3890
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
17.525%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3315
smaller = more stable mixing
VEC
8.167
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-32.978
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8713
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292145
Reference Citation
The crystal structure and related material properties of Tm5Sc3(Ni4P3)4 were obtained from the Materials Project database (MP-ID: mp-3292145, 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_Tm5Sc3(Ni4P3)4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.19718088
_cell_length_b 12.19718200
_cell_length_c 3.74840840
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000494
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tm5Sc3(Ni4P3)4
_chemical_formula_sum 'Tm5 Sc3 Ni16 P12'
_cell_volume 482.94367301
_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
Tm Tm0 1 0.18338094 0.18338094 0.50000000 1.0
Tm Tm1 1 0.81661906 1.00000000 0.50000000 1.0
Tm Tm2 1 1.00000000 0.81661906 0.50000000 1.0
Tm Tm3 1 0.33333300 0.66666700 0.00000000 1.0
Tm Tm4 1 0.66666700 0.33333300 0.00000000 1.0
Sc Sc5 1 0.56334039 0.56334039 0.00000000 1.0
Sc Sc6 1 0.43665961 1.00000000 0.00000000 1.0
Sc Sc7 1 1.00000000 0.43665961 0.00000000 1.0
Ni Ni8 1 0.72434238 0.72434238 0.50000000 1.0
Ni Ni9 1 0.27565762 0.00000000 0.50000000 1.0
Ni Ni10 1 0.00000000 0.27565762 0.50000000 1.0
Ni Ni11 1 0.18697584 0.37810760 0.00000000 1.0
Ni Ni12 1 0.62189240 0.80886824 0.00000000 1.0
Ni Ni13 1 0.19113176 0.81302416 0.00000000 1.0
Ni Ni14 1 0.80886824 0.62189240 0.00000000 1.0
Ni Ni15 1 0.81302416 0.19113176 0.00000000 1.0
Ni Ni16 1 0.37810760 0.18697584 0.00000000 1.0
Ni Ni17 1 0.36102811 0.48452391 0.50000000 1.0
Ni Ni18 1 0.51547609 0.87650620 0.50000000 1.0
Ni Ni19 1 0.12349380 0.63897189 0.50000000 1.0
Ni Ni20 1 0.87650620 0.51547609 0.50000000 1.0
Ni Ni21 1 0.63897189 0.12349380 0.50000000 1.0
Ni Ni22 1 0.48452391 0.36102811 0.50000000 1.0
Ni Ni23 1 0.00000000 0.00000000 0.00000000 1.0
P P24 1 0.82240095 0.82240095 0.00000000 1.0
P P25 1 0.17759905 0.00000000 0.00000000 1.0
P P26 1 0.00000000 0.17759905 0.00000000 1.0
P P27 1 0.17133262 0.47647122 0.50000000 1.0
P P28 1 0.52352878 0.69486140 0.50000000 1.0
P P29 1 0.30513860 0.82866738 0.50000000 1.0
P P30 1 0.69486140 0.52352878 0.50000000 1.0
P P31 1 0.82866738 0.30513860 0.50000000 1.0
P P32 1 0.47647122 0.17133262 0.50000000 1.0
P P33 1 0.35464345 0.35464345 0.00000000 1.0
P P34 1 0.64535655 0.00000000 0.00000000 1.0
P P35 1 0.00000000 0.64535655 0.00000000 1.0
