Tb3YbDyIr3
高熵材料 HEAMP-ID: mp-3293262 · Space group: Pc (#7)
Basic Information
Formula
Tb3YbDyIr3
MP-ID
mp-3293262
Elements
4
Sites
32
Density
12.3873
g/cm³
Volume
744.77
ų
Cell a
10.7884
Å
Cell b
10.8719
Å
Cell c
6.3499
Å
α Angle
90.00
°
β Angle
89.72
°
γ Angle
90.00
°
Space Group
Pc
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 11.56 | 7.6579 | 5.2 | (1,1,0) |
| 16.31 | 5.4360 | 5.1 | (0,2,0) |
| 16.43 | 5.3942 | 5.0 | (2,0,0) |
| 23.04 | 3.8606 | 16.0 | (1,2,1) |
| 23.08 | 3.8533 | 18.9 | (2,1,1) |
| 23.09 | 3.8526 | 16.2 | (1,2,-1) |
| 23.18 | 3.8373 | 18.1 | (2,1,-1) |
| 23.23 | 3.8289 | 16.4 | (2,2,0) |
| 28.11 | 3.1749 | 4.5 | (0,0,2) |
| 29.28 | 3.0497 | 4.8 | (1,0,2) |
| 29.31 | 3.0476 | 10.5 | (0,1,2) |
| 29.36 | 3.0418 | 4.4 | (1,0,-2) |
| 29.55 | 3.0234 | 37.9 | (1,3,1) |
| 29.58 | 3.0196 | 37.2 | (1,3,-1) |
| 29.65 | 3.0128 | 36.8 | (3,1,1) |
| 29.77 | 3.0013 | 35.7 | (3,1,-1) |
| 32.66 | 2.7419 | 10.6 | (2,0,2) |
| 32.66 | 2.7416 | 24.0 | (0,2,2) |
| 32.80 | 2.7304 | 9.9 | (2,0,-2) |
| 32.91 | 2.7213 | 25.9 | (2,3,1) |
| 32.98 | 2.7161 | 30.9 | (3,2,1) |
| 32.98 | 2.7157 | 27.4 | (2,3,-1) |
| 33.08 | 2.7077 | 30.9 | (3,2,-1) |
| 33.70 | 2.6597 | 37.3 | (1,2,2) |
Energy Properties
Formation Energy/atom
-0.91854
eV/atom
Energy/atom
-40.82711
eV/atom
Energy above Hull
0.0047
eV/atom
Uncorrected Energy
-40.8271
eV/atom
Volume/atom
23.27
ų
c/a Ratio
0.5886
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
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
1.2555
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.4381
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
0.5223
smaller = more stable mixing
VEC
9.750
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
0.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293262
Reference Citation
The crystal structure and related material properties of Tb3YbDyIr3 were obtained from the Materials Project database (MP-ID: mp-3293262, 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_Tb3YbDyIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 10.78842695
_cell_length_b 10.87192056
_cell_length_c 6.34988222
_cell_angle_alpha 90.00000000
_cell_angle_beta 89.72378047
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Tb3YbDyIr3
_chemical_formula_sum 'Tb12 Yb4 Dy4 Ir12'
_cell_volume 744.77487727
_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 0.59138977 0.79493594 0.88523937 1.0
Tb Tb1 1 0.59138977 0.20506406 0.38523937 1.0
Tb Tb2 1 0.41208078 0.79341948 0.38306088 1.0
Tb Tb3 1 0.41208078 0.20658052 0.88306088 1.0
Tb Tb4 1 0.20836529 0.40958364 0.61600196 1.0
Tb Tb5 1 0.20836529 0.59041636 0.11600196 1.0
Tb Tb6 1 0.79105837 0.41104439 0.11874281 1.0
Tb Tb7 1 0.79105837 0.58895561 0.61874281 1.0
Tb Tb8 1 0.91102386 0.71100239 0.11697905 1.0
Tb Tb9 1 0.91102386 0.28899761 0.61697905 1.0
Tb Tb10 1 0.08864241 0.71140276 0.61776073 1.0
Tb Tb11 1 0.08864241 0.28859724 0.11776073 1.0
Yb Yb12 1 0.71043735 0.08754066 0.88264726 1.0
Yb Yb13 1 0.71043735 0.91245934 0.38264726 1.0
Yb Yb14 1 0.99643775 0.00027331 0.49651226 1.0
Yb Yb15 1 0.99643775 0.99972669 0.99651226 1.0
Dy Dy16 1 0.29010899 0.08596864 0.38822242 1.0
Dy Dy17 1 0.29010899 0.91403136 0.88822242 1.0
Dy Dy18 1 0.49990717 0.50049371 0.99568126 1.0
Dy Dy19 1 0.49990717 0.49950629 0.49568126 1.0
Ir Ir20 1 0.84773229 0.16321848 0.24904109 1.0
Ir Ir21 1 0.84773229 0.83678152 0.74904109 1.0
Ir Ir22 1 0.15378397 0.15636102 0.74929815 1.0
Ir Ir23 1 0.15378397 0.84363898 0.24929815 1.0
Ir Ir24 1 0.65278764 0.35141287 0.74552415 1.0
Ir Ir25 1 0.65278764 0.64858713 0.24552415 1.0
Ir Ir26 1 0.34927948 0.34477999 0.24984440 1.0
Ir Ir27 1 0.34927948 0.65522001 0.74984440 1.0
Ir Ir28 1 0.49646461 0.99978064 0.12973225 1.0
Ir Ir29 1 0.49646461 0.00021936 0.62973225 1.0
Ir Ir30 1 0.00049926 0.49993858 0.87571095 1.0
Ir Ir31 1 0.00049926 0.50006142 0.37571095 1.0
