Tb16Ho(ErIr4)3
High-Entropy Materials HEAMP-ID: mp-3292168 · Space group: P-4 (#81)
Basic Information
Formula
Tb16Ho(ErIr4)3
MP-ID
mp-3292168
Elements
4
Sites
32
Density
12.2101
g/cm³
Volume
750.18
ų
Cell a
10.8549
Å
Cell b
10.8549
Å
Cell c
6.3667
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
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 |
|---|---|---|---|
| 11.53 | 7.6755 | 2.0 | (1,1,0) |
| 16.33 | 5.4274 | 7.1 | (2,0,0) |
| 23.04 | 3.8603 | 37.9 | (2,1,1) |
| 23.18 | 3.8378 | 7.6 | (2,2,0) |
| 28.03 | 3.1834 | 2.4 | (0,0,2) |
| 29.24 | 3.0547 | 9.8 | (1,0,2) |
| 29.56 | 3.0214 | 76.7 | (3,1,1) |
| 32.61 | 2.7459 | 20.7 | (2,0,2) |
| 32.91 | 2.7217 | 64.4 | (3,2,1) |
| 33.67 | 2.6620 | 80.9 | (2,1,2) |
| 35.07 | 2.5585 | 10.2 | (3,3,0) |
| 36.68 | 2.4502 | 1.5 | (2,2,2) |
| 36.95 | 2.4329 | 86.2 | (4,1,1) |
| 37.04 | 2.4272 | 100.0 | (4,2,0) |
| 37.64 | 2.3900 | 37.8 | (3,0,2) |
| 38.57 | 2.3341 | 63.0 | (3,1,2) |
| 39.74 | 2.2680 | 26.0 | (4,2,1) |
| 41.27 | 2.1873 | 21.9 | (3,2,2) |
| 42.46 | 2.1288 | 5.4 | (5,1,0) |
| 43.84 | 2.0652 | 26.3 | (4,0,2) |
| 44.07 | 2.0548 | 3.9 | (5,0,1) |
| 44.67 | 2.0288 | 2.4 | (4,1,2) |
| 45.48 | 1.9942 | 3.9 | (3,3,2) |
| 46.71 | 1.9445 | 44.3 | (2,1,3) |
Energy Properties
Formation Energy/atom
-0.91606
eV/atom
Energy/atom
-40.37209
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-40.3721
eV/atom
Volume/atom
23.44
ų
c/a Ratio
0.5865
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0018
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
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
0.5210
smaller = more stable mixing
VEC
9.344
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-3292168
Reference Citation
The crystal structure and related material properties of Tb16Ho(ErIr4)3 were obtained from the Materials Project database (MP-ID: mp-3292168, 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_Tb16Ho(ErIr4)3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.85484640
_cell_length_b 10.85484640
_cell_length_c 6.36671501
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb16Ho(ErIr4)3
_chemical_formula_sum 'Tb16 Ho1 Er3 Ir12'
_cell_volume 750.17532471
_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 0.29104995 0.08790424 0.38466688 1.0
Tb Tb1 1 0.29087712 0.91230992 0.88441004 1.0
Tb Tb2 1 0.70912288 0.08769008 0.88441004 1.0
Tb Tb3 1 0.70895005 0.91209576 0.38466688 1.0
Tb Tb4 1 0.58768821 0.79068564 0.88449904 1.0
Tb Tb5 1 0.58781706 0.20922560 0.38461440 1.0
Tb Tb6 1 0.41218294 0.79077440 0.38461440 1.0
Tb Tb7 1 0.41231179 0.20931436 0.88449904 1.0
Tb Tb8 1 0.20922560 0.41218294 0.61538560 1.0
Tb Tb9 1 0.20931436 0.58768821 0.11550096 1.0
Tb Tb10 1 0.79068564 0.41231179 0.11550096 1.0
Tb Tb11 1 0.79077440 0.58781706 0.61538560 1.0
Tb Tb12 1 0.91230992 0.70912288 0.11558996 1.0
Tb Tb13 1 0.91209576 0.29104995 0.61533312 1.0
Tb Tb14 1 0.08790424 0.70895005 0.61533312 1.0
Tb Tb15 1 0.08769008 0.29087712 0.11558996 1.0
Ho Ho16 1 0.00000000 0.00000000 0.50000000 1.0
Er Er17 1 0.00000000 0.00000000 0.00000000 1.0
Er Er18 1 0.50000000 0.50000000 0.00000000 1.0
Er Er19 1 0.50000000 0.50000000 0.50000000 1.0
Ir Ir20 1 0.84776229 0.15223224 0.24940058 1.0
Ir Ir21 1 0.84776776 0.84776229 0.75059942 1.0
Ir Ir22 1 0.15223224 0.15223771 0.75059942 1.0
Ir Ir23 1 0.15223771 0.84776776 0.24940058 1.0
Ir Ir24 1 0.65206094 0.34841946 0.74970785 1.0
Ir Ir25 1 0.65158054 0.65206094 0.25029215 1.0
Ir Ir26 1 0.34841946 0.34793906 0.25029215 1.0
Ir Ir27 1 0.34793906 0.65158054 0.74970785 1.0
Ir Ir28 1 0.50000000 0.00000000 0.12936996 1.0
Ir Ir29 1 0.50000000 0.00000000 0.62938731 1.0
Ir Ir30 1 0.00000000 0.50000000 0.87063004 1.0
Ir Ir31 1 0.00000000 0.50000000 0.37061269 1.0
