Tb16Ho3TmIr12
High-Entropy Materials HEAMP-ID: mp-3292444 · Space group: P-4 (#81)
Basic Information
Formula
Tb16Ho3TmIr12
MP-ID
mp-3292444
Elements
4
Sites
32
Density
12.1912
g/cm³
Volume
750.94
ų
Cell a
10.8560
Å
Cell b
10.8560
Å
Cell c
6.3718
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P-4
Point Group
-4
Crystal System
Tetragonal
Bravais Lattice
tP
Stability
No
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 |
|---|---|---|---|
| 11.53 | 7.6764 | 2.2 | (1,1,0) |
| 16.33 | 5.4280 | 6.9 | (2,0,0) |
| 23.03 | 3.8617 | 38.4 | (2,1,1) |
| 23.17 | 3.8382 | 7.8 | (2,2,0) |
| 28.01 | 3.1859 | 2.3 | (0,0,2) |
| 29.21 | 3.0570 | 9.8 | (1,0,2) |
| 29.56 | 3.0222 | 77.6 | (3,1,1) |
| 32.59 | 2.7476 | 19.9 | (2,0,2) |
| 32.90 | 2.7223 | 63.6 | (3,2,1) |
| 33.65 | 2.6636 | 80.6 | (2,1,2) |
| 35.07 | 2.5588 | 10.0 | (3,3,0) |
| 36.66 | 2.4514 | 1.2 | (2,2,2) |
| 36.94 | 2.4334 | 85.6 | (4,1,1) |
| 37.03 | 2.4275 | 100.0 | (4,2,0) |
| 37.62 | 2.3912 | 38.2 | (3,0,2) |
| 38.55 | 2.3352 | 65.0 | (3,1,2) |
| 39.74 | 2.2684 | 26.4 | (4,2,1) |
| 41.26 | 2.1883 | 21.6 | (3,2,2) |
| 42.46 | 2.1290 | 5.4 | (5,1,0) |
| 43.82 | 2.0660 | 25.7 | (4,0,2) |
| 44.06 | 2.0552 | 3.9 | (4,3,1) |
| 44.65 | 2.0296 | 2.5 | (4,1,2) |
| 45.46 | 1.9950 | 3.8 | (3,3,2) |
| 46.68 | 1.9459 | 44.8 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.91485
eV/atom
Energy/atom
-40.34299
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.3430
eV/atom
Volume/atom
23.47
ų
c/a Ratio
0.5869
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0080
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.500
Element Family
Lanthanide
Solute Fraction
0.500
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0446
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.6849
J/mol·K
Ω Parameter
0.0000
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.773%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5212
smaller = more stable mixing
VEC
9.313
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7535
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292444
Reference Citation
The crystal structure and related material properties of Tb16Ho3TmIr12 were obtained from the Materials Project database (MP-ID: mp-3292444, 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_Tb16Ho3TmIr12
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85599260
_cell_length_b 10.85599260
_cell_length_c 6.37181881
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb16Ho3TmIr12
_chemical_formula_sum 'Tb16 Ho3 Tm1 Ir12'
_cell_volume 750.93525684
_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 0.29064017 0.08790625 0.38558158 1.0
Tb Tb1 1 0.29095481 0.91189036 0.88575723 1.0
Tb Tb2 1 0.70904519 0.08810964 0.88575723 1.0
Tb Tb3 1 0.70935983 0.91209375 0.38558158 1.0
Tb Tb4 1 0.58815556 0.79127404 0.88563771 1.0
Tb Tb5 1 0.58802465 0.20883122 0.38558086 1.0
Tb Tb6 1 0.41197535 0.79116878 0.38558086 1.0
Tb Tb7 1 0.41184444 0.20872596 0.88563771 1.0
Tb Tb8 1 0.20883122 0.41197535 0.61441914 1.0
Tb Tb9 1 0.20872596 0.58815556 0.11436229 1.0
Tb Tb10 1 0.79127404 0.41184444 0.11436229 1.0
Tb Tb11 1 0.79116878 0.58802465 0.61441914 1.0
Tb Tb12 1 0.91189036 0.70904519 0.11424277 1.0
Tb Tb13 1 0.91209375 0.29064017 0.61441842 1.0
Tb Tb14 1 0.08790625 0.70935983 0.61441842 1.0
Tb Tb15 1 0.08810964 0.29095481 0.11424277 1.0
Ho Ho16 1 0.00000000 0.00000000 0.00000000 1.0
Ho Ho17 1 0.50000000 0.50000000 0.00000000 1.0
Ho Ho18 1 0.50000000 0.50000000 0.50000000 1.0
Tm Tm19 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir20 1 0.84806804 0.15172828 0.25091725 1.0
Ir Ir21 1 0.84827172 0.84806804 0.74908275 1.0
Ir Ir22 1 0.15172828 0.15193196 0.74908275 1.0
Ir Ir23 1 0.15193196 0.84827172 0.25091725 1.0
Ir Ir24 1 0.65214253 0.34731337 0.75028745 1.0
Ir Ir25 1 0.65268663 0.65214253 0.24971255 1.0
Ir Ir26 1 0.34731337 0.34785747 0.24971255 1.0
Ir Ir27 1 0.34785747 0.65268663 0.75028745 1.0
Ir Ir28 1 0.50000000 0.00000000 0.13095442 1.0
Ir Ir29 1 0.50000000 0.00000000 0.63102690 1.0
Ir Ir30 1 0.00000000 0.50000000 0.86904558 1.0
Ir Ir31 1 0.00000000 0.50000000 0.36897310 1.0
