Tb4ScP12Ru19
High-Entropy Materials HEAMP-ID: mp-3296236 · Space group: Amm2 (#38)
Basic Information
Formula
Tb4ScP12Ru19
MP-ID
mp-3296236
Elements
4
Sites
36
Density
9.3236
g/cm³
Volume
529.43
ų
Cell a
3.9586
Å
Cell b
12.4213
Å
Cell c
12.4383
Å
α Angle
120.04
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
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 |
|---|---|---|---|
| 8.21 | 10.7672 | 4.5 | (0,0,1) |
| 8.21 | 10.7668 | 4.5 | (0,1,-1) |
| 8.22 | 10.7526 | 4.8 | (0,1,0) |
| 14.26 | 6.2109 | 2.6 | (0,1,1) |
| 14.26 | 6.2107 | 2.6 | (0,2,-1) |
| 16.49 | 5.3763 | 2.3 | (0,2,0) |
| 23.95 | 3.7154 | 2.6 | (1,0,1) |
| 23.95 | 3.7154 | 2.6 | (1,1,-1) |
| 24.81 | 3.5891 | 1.1 | (0,0,3) |
| 24.81 | 3.5890 | 1.1 | (0,3,-3) |
| 26.69 | 3.3395 | 6.6 | (1,1,-2) |
| 26.70 | 3.3382 | 4.4 | (1,1,1) |
| 26.71 | 3.3382 | 4.4 | (1,2,-1) |
| 27.98 | 3.1892 | 2.0 | (1,0,2) |
| 27.98 | 3.1892 | 2.0 | (1,2,-2) |
| 28.71 | 3.1096 | 13.8 | (0,2,-4) |
| 28.75 | 3.1054 | 16.1 | (0,2,2) |
| 28.75 | 3.1053 | 16.1 | (0,4,-2) |
| 31.52 | 2.8381 | 1.3 | (1,1,-3) |
| 31.52 | 2.8381 | 1.3 | (1,2,-3) |
| 31.54 | 2.8368 | 2.2 | (1,1,2) |
| 31.54 | 2.8367 | 2.2 | (1,3,-2) |
| 31.55 | 2.8360 | 5.5 | (1,2,1) |
| 31.55 | 2.8360 | 5.5 | (1,3,-1) |
Energy Properties
Formation Energy/atom
-0.91928
eV/atom
Energy/atom
-21.12471
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.1247
eV/atom
Volume/atom
14.71
ų
c/a Ratio
3.1421
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0011
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.528
Element Family
4d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0472
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7062
J/mol·K
Ω Parameter
1.6653
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
15.103%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3632
smaller = more stable mixing
VEC
6.972
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
8.956
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7554
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296236
Reference Citation
The crystal structure and related material properties of Tb4ScP12Ru19 were obtained from the Materials Project database (MP-ID: mp-3296236, 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_Tb4ScP12Ru19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95858012
_cell_length_b 12.42133505
_cell_length_c 12.43827979
_cell_angle_alpha 120.04281773
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb4ScP12Ru19
_chemical_formula_sum 'Tb4 Sc1 P12 Ru19'
_cell_volume 529.43314542
_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
Tb Tb0 1 0.50000000 0.18329622 0.00011456 1.0
Tb Tb1 1 0.50000000 0.81666893 0.81674893 1.0
Tb Tb2 1 0.00000000 0.33323044 0.66557416 1.0
Tb Tb3 1 0.00000000 0.66676941 0.33244491 1.0
Sc Sc4 1 0.50000000 0.00004395 0.18149734 1.0
P P5 1 0.00000000 0.99996413 0.81629513 1.0
P P6 1 0.00000000 0.81683099 0.00158211 1.0
P P7 1 0.00000000 0.18316710 0.18479147 1.0
P P8 1 0.50000000 0.30531143 0.47617959 1.0
P P9 1 0.50000000 0.17114048 0.69377916 1.0
P P10 1 0.50000000 0.52459115 0.82993257 1.0
P P11 1 0.50000000 0.82878437 0.52263915 1.0
P P12 1 0.50000000 0.47541213 0.30543058 1.0
P P13 1 0.50000000 0.69471475 0.17087187 1.0
P P14 1 0.00000000 0.00004178 0.37281642 1.0
P P15 1 0.00000000 0.37380601 0.00032007 1.0
P P16 1 0.00000000 0.62617533 0.62646421 1.0
Ru Ru17 1 0.00000000 0.99999469 0.55451228 1.0
Ru Ru18 1 0.00000000 0.55665519 0.00201060 1.0
Ru Ru19 1 0.00000000 0.44331316 0.44533679 1.0
Ru Ru20 1 0.50000000 0.99996203 0.71735591 1.0
Ru Ru21 1 0.50000000 0.72028090 0.00185848 1.0
Ru Ru22 1 0.50000000 0.27974668 0.28163616 1.0
Ru Ru23 1 0.00000000 0.18749765 0.37328874 1.0
Ru Ru24 1 0.00000000 0.18527687 0.80813157 1.0
Ru Ru25 1 0.00000000 0.62366021 0.81590910 1.0
Ru Ru26 1 0.00000000 0.81465006 0.62283252 1.0
Ru Ru27 1 0.00000000 0.37636254 0.19233955 1.0
Ru Ru28 1 0.00000000 0.81254974 0.18577882 1.0
Ru Ru29 1 0.50000000 0.12578264 0.49134143 1.0
Ru Ru30 1 0.50000000 0.36711504 0.87423807 1.0
Ru Ru31 1 0.50000000 0.50783413 0.63395332 1.0
Ru Ru32 1 0.50000000 0.63287277 0.50714522 1.0
Ru Ru33 1 0.50000000 0.49214951 0.12615421 1.0
Ru Ru34 1 0.50000000 0.87422468 0.36560716 1.0
Ru Ru35 1 0.00000000 0.00002490 0.00308984 1.0
