Tb3Y2IrPt2
高熵材料 HEAMP-ID: mp-3293651 · Space group: P4cc (#103)
Basic Information
Formula
Tb3Y2IrPt2
MP-ID
mp-3293651
Elements
4
Sites
32
Density
10.5922
g/cm³
Volume
775.68
ų
Cell a
11.0516
Å
Cell b
11.0516
Å
Cell c
6.3508
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4cc
Point Group
4mm
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 |
|---|---|---|---|
| 8.00 | 11.0516 | 22.8 | (1,0,0) |
| 11.32 | 7.8147 | 1.5 | (1,1,0) |
| 16.04 | 5.5258 | 12.4 | (2,0,0) |
| 17.95 | 4.9424 | 2.2 | (2,1,0) |
| 22.76 | 3.9074 | 18.4 | (2,2,0) |
| 22.80 | 3.9005 | 65.3 | (2,1,1) |
| 24.16 | 3.6839 | 1.2 | (3,0,0) |
| 25.49 | 3.4948 | 3.5 | (3,1,0) |
| 28.10 | 3.1754 | 7.6 | (0,0,2) |
| 29.17 | 3.0619 | 52.9 | (3,1,1) |
| 29.26 | 3.0519 | 4.1 | (1,0,2) |
| 32.43 | 2.7605 | 59.3 | (3,2,1) |
| 32.52 | 2.7532 | 31.6 | (2,0,2) |
| 33.54 | 2.6716 | 72.4 | (2,1,2) |
| 34.43 | 2.6049 | 12.8 | (3,3,0) |
| 36.35 | 2.4712 | 100.0 | (4,2,0) |
| 36.38 | 2.4695 | 94.5 | (4,1,1) |
| 36.46 | 2.4643 | 4.1 | (2,2,2) |
| 37.39 | 2.4052 | 38.8 | (3,0,2) |
| 38.30 | 2.3502 | 60.6 | (3,1,2) |
| 39.11 | 2.3030 | 22.4 | (4,2,1) |
| 40.92 | 2.2054 | 23.9 | (3,2,2) |
| 41.67 | 2.1674 | 4.1 | (5,1,0) |
| 43.35 | 2.0875 | 5.5 | (5,0,1) |
Energy Properties
Formation Energy/atom
-1.06130
eV/atom
Energy/atom
-37.26646
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-37.2665
eV/atom
Volume/atom
24.24
ų
c/a Ratio
0.5747
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.7212
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000930
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Tb · 0.375
Element Family
Lanthanide
Solute Fraction
0.625
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.3209
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.9819
J/mol·K
Ω Parameter
0.7338
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
11.701%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5376
smaller = more stable mixing
VEC
7.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-28.632
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9528
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293651
Reference Citation
The crystal structure and related material properties of Tb3Y2IrPt2 were obtained from the Materials Project database (MP-ID: mp-3293651, 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_Tb3Y2IrPt2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.05164070
_cell_length_b 11.05164070
_cell_length_c 6.35081448
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3Y2IrPt2
_chemical_formula_sum 'Tb12 Y8 Ir4 Pt8'
_cell_volume 775.68061846
_cell_formula_units_Z 4
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 0.29582624 0.08852528 0.37680585 1.0
Tb Tb1 1 0.29582624 0.91147472 0.87680585 1.0
Tb Tb2 1 0.70417376 0.08852528 0.87680585 1.0
Tb Tb3 1 0.70417376 0.91147472 0.37680585 1.0
Tb Tb4 1 0.58852528 0.79582624 0.87680585 1.0
Tb Tb5 1 0.58852528 0.20417376 0.37680585 1.0
Tb Tb6 1 0.41147472 0.79582624 0.37680585 1.0
Tb Tb7 1 0.41147472 0.20417376 0.87680585 1.0
Tb Tb8 1 0.00000000 0.00000000 0.49903463 1.0
Tb Tb9 1 0.00000000 0.00000000 0.99903463 1.0
Tb Tb10 1 0.50000000 0.50000000 0.99903463 1.0
Tb Tb11 1 0.50000000 0.50000000 0.49903463 1.0
Y Y12 1 0.20454134 0.41155559 0.62379360 1.0
Y Y13 1 0.20454134 0.58844441 0.12379360 1.0
Y Y14 1 0.79545866 0.41155559 0.12379360 1.0
Y Y15 1 0.79545866 0.58844441 0.62379360 1.0
Y Y16 1 0.91155559 0.70454134 0.12379360 1.0
Y Y17 1 0.91155559 0.29545866 0.62379360 1.0
Y Y18 1 0.08844441 0.70454134 0.62379360 1.0
Y Y19 1 0.08844441 0.29545866 0.12379360 1.0
Ir Ir20 1 0.50000000 0.00000000 0.12110119 1.0
Ir Ir21 1 0.50000000 0.00000000 0.62110119 1.0
Ir Ir22 1 0.00000000 0.50000000 0.87927188 1.0
Ir Ir23 1 0.00000000 0.50000000 0.37927188 1.0
Pt Pt24 1 0.84627852 0.15307977 0.24979071 1.0
Pt Pt25 1 0.84627852 0.84692023 0.74979071 1.0
Pt Pt26 1 0.15372148 0.15307977 0.74979071 1.0
Pt Pt27 1 0.15372148 0.84692023 0.24979071 1.0
Pt Pt28 1 0.65307977 0.34627852 0.74979071 1.0
Pt Pt29 1 0.65307977 0.65372148 0.24979071 1.0
Pt Pt30 1 0.34692023 0.34627852 0.24979071 1.0
Pt Pt31 1 0.34692023 0.65372148 0.74979071 1.0
