Tb15Hf4ThIr12
High-Entropy Materials HEAMP-ID: mp-3296302 · Space group: P1 (#1)
Basic Information
Formula
Tb15Hf4ThIr12
MP-ID
mp-3296302
Elements
4
Sites
32
Density
12.7310
g/cm³
Volume
735.18
ų
Cell a
10.8813
Å
Cell b
10.8292
Å
Cell c
6.2392
Å
α Angle
89.90
°
β Angle
89.68
°
γ Angle
90.13
°
Space Group
P1
Point Group
1
Crystal System
Triclinic
Bravais Lattice
aP
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 |
|---|---|---|---|
| 8.16 | 10.8291 | 1.0 | (0,1,0) |
| 11.52 | 7.6846 | 1.1 | (1,-1,0) |
| 16.29 | 5.4405 | 30.4 | (2,0,0) |
| 16.37 | 5.4146 | 38.1 | (0,2,0) |
| 23.13 | 3.8448 | 20.2 | (2,-1,1) |
| 23.14 | 3.8432 | 16.9 | (2,1,1) |
| 23.15 | 3.8423 | 6.9 | (2,-2,0) |
| 23.20 | 3.8334 | 9.2 | (2,2,0) |
| 23.21 | 3.8331 | 12.6 | (1,2,1) |
| 23.21 | 3.8319 | 13.9 | (1,-2,1) |
| 23.23 | 3.8292 | 16.7 | (2,-1,-1) |
| 23.23 | 3.8284 | 11.6 | (1,-2,-1) |
| 23.27 | 3.8220 | 11.0 | (2,1,-1) |
| 23.30 | 3.8184 | 14.1 | (1,2,-1) |
| 26.03 | 3.4237 | 1.4 | (1,3,0) |
| 28.62 | 3.1195 | 10.4 | (0,0,2) |
| 29.58 | 3.0196 | 36.1 | (3,-1,1) |
| 29.60 | 3.0177 | 36.3 | (3,1,1) |
| 29.70 | 3.0076 | 30.0 | (3,-1,-1) |
| 29.72 | 3.0058 | 37.5 | (1,3,1) |
| 29.73 | 3.0049 | 39.2 | (1,-3,1) |
| 29.74 | 3.0045 | 33.9 | (1,-3,-1) |
| 29.75 | 3.0031 | 9.6 | (1,0,2) |
| 29.75 | 3.0030 | 35.4 | (3,1,-1) |
Energy Properties
Formation Energy/atom
-0.93178
eV/atom
Energy/atom
-43.14396
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-43.1440
eV/atom
Volume/atom
22.97
ų
c/a Ratio
0.5734
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.4847
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000660
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.469
Element Family
Lanthanide
Solute Fraction
0.531
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0912
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0723
J/mol·K
Ω Parameter
1.9141
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.492%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5129
smaller = more stable mixing
VEC
8.156
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.285
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7871
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296302
Reference Citation
The crystal structure and related material properties of Tb15Hf4ThIr12 were obtained from the Materials Project database (MP-ID: mp-3296302, 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_Tb15Hf4ThIr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.88125090
_cell_length_b 10.82918932
_cell_length_c 6.23918317
_cell_angle_alpha 89.90378116
_cell_angle_beta 89.68301963
_cell_angle_gamma 90.13232727
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb15Hf4ThIr12
_chemical_formula_sum 'Tb15 Hf4 Th1 Ir12'
_cell_volume 735.18067148
_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 0.28821339 0.91184695 0.87642743 1.0
Tb Tb1 1 0.71014303 0.08475695 0.87914760 1.0
Tb Tb2 1 0.71022099 0.91222996 0.37788905 1.0
Tb Tb3 1 0.58382509 0.78773101 0.87885653 1.0
Tb Tb4 1 0.59273124 0.21212388 0.37873949 1.0
Tb Tb5 1 0.41464227 0.78332828 0.37919087 1.0
Tb Tb6 1 0.41703322 0.21366642 0.87639550 1.0
Tb Tb7 1 0.21041577 0.41307706 0.62015438 1.0
Tb Tb8 1 0.21175985 0.58364795 0.12229163 1.0
Tb Tb9 1 0.78904995 0.41783158 0.12192256 1.0
Tb Tb10 1 0.78908677 0.58811234 0.62205925 1.0
Tb Tb11 1 0.91621954 0.71345127 0.12408419 1.0
Tb Tb12 1 0.91235432 0.28947668 0.61906145 1.0
Tb Tb13 1 0.08644020 0.71136480 0.62135378 1.0
Tb Tb14 1 0.08173421 0.28934960 0.11690772 1.0
Hf Hf15 1 0.99506361 0.99865586 0.49845395 1.0
Hf Hf16 1 0.99942700 0.00063153 0.99752395 1.0
Hf Hf17 1 0.50078905 0.49908581 0.00540201 1.0
Hf Hf18 1 0.50207794 0.49818552 0.50524826 1.0
Th Th19 1 0.28913679 0.08855961 0.37920387 1.0
Ir Ir20 1 0.85781116 0.14195126 0.24687710 1.0
Ir Ir21 1 0.85773765 0.85781598 0.75108845 1.0
Ir Ir22 1 0.13994217 0.14271170 0.74036057 1.0
Ir Ir23 1 0.14378683 0.86205460 0.25185780 1.0
Ir Ir24 1 0.64446935 0.36026086 0.75233754 1.0
Ir Ir25 1 0.64124919 0.64225438 0.25219171 1.0
Ir Ir26 1 0.36081427 0.35486446 0.25577643 1.0
Ir Ir27 1 0.35853012 0.63855758 0.75364631 1.0
Ir Ir28 1 0.49663655 0.00021250 0.12243467 1.0
Ir Ir29 1 0.49844092 0.99914357 0.61772329 1.0
Ir Ir30 1 0.00012915 0.50134553 0.87739916 1.0
Ir Ir31 1 0.00008939 0.50171354 0.37799549 1.0
