Yb3PrHfIr3
高熵材料 HEAMP-ID: mp-3293681 · Space group: Pcc2 (#27)
Basic Information
Formula
Yb3PrHfIr3
MP-ID
mp-3293681
Elements
4
Sites
32
Density
12.9049
g/cm³
Volume
728.39
ų
Cell a
6.1891
Å
Cell b
10.8224
Å
Cell c
10.8746
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pcc2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 8.13 | 10.8746 | 1.3 | (0,0,1) |
| 8.17 | 10.8224 | 14.0 | (0,1,0) |
| 16.30 | 5.4373 | 70.7 | (0,0,2) |
| 16.38 | 5.4112 | 45.2 | (0,2,0) |
| 23.19 | 3.8355 | 5.1 | (0,2,2) |
| 23.19 | 3.8355 | 5.1 | (0,2,-2) |
| 23.28 | 3.8217 | 10.8 | (1,1,2) |
| 23.28 | 3.8217 | 10.8 | (1,1,-2) |
| 23.28 | 3.8217 | 10.8 | (1,-1,2) |
| 23.28 | 3.8216 | 10.8 | (1,-1,-2) |
| 23.32 | 3.8149 | 13.6 | (1,2,1) |
| 23.32 | 3.8149 | 13.6 | (1,2,-1) |
| 23.32 | 3.8148 | 13.6 | (1,-2,1) |
| 23.32 | 3.8148 | 13.6 | (1,-2,-1) |
| 25.92 | 3.4372 | 1.3 | (0,1,3) |
| 25.92 | 3.4372 | 1.3 | (0,1,-3) |
| 28.85 | 3.0946 | 44.2 | (2,0,0) |
| 29.72 | 3.0060 | 1.3 | (0,3,2) |
| 29.72 | 3.0060 | 1.3 | (0,3,-2) |
| 29.73 | 3.0049 | 29.9 | (1,1,3) |
| 29.73 | 3.0049 | 29.9 | (1,-1,3) |
| 29.73 | 3.0049 | 29.9 | (1,1,-3) |
| 29.73 | 3.0049 | 29.9 | (1,-1,-3) |
| 29.82 | 2.9961 | 24.7 | (1,3,1) |
Energy Properties
Formation Energy/atom
-0.90710
eV/atom
Energy/atom
-43.55979
eV/atom
Energy above Hull
0.0147
eV/atom
Uncorrected Energy
-43.5598
eV/atom
Volume/atom
22.76
ų
c/a Ratio
1.7571
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.1935
μB
Mag. Ordering
FM
Mag. Sites
4
Magnetization/Volume
0.000270
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Yb · 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
1.9310
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.188%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.5140
smaller = more stable mixing
VEC
9.500
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-10.285
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-3293681
Reference Citation
The crystal structure and related material properties of Yb3PrHfIr3 were obtained from the Materials Project database (MP-ID: mp-3293681, 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_Yb3PrHfIr3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.18909305
_cell_length_b 10.82238650
_cell_length_c 10.87457110
_cell_angle_alpha 89.99985945
_cell_angle_beta 89.99961875
_cell_angle_gamma 89.99894910
_symmetry_Int_Tables_number 1
_chemical_formula_structural Yb3PrHfIr3
_chemical_formula_sum 'Yb12 Pr4 Hf4 Ir12'
_cell_volume 728.38700439
_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
Yb Yb0 1 0.85070388 0.53279077 0.83294010 1.0
Yb Yb1 1 0.35069075 0.96720788 0.83293823 1.0
Yb Yb2 1 0.35070556 0.53279946 0.66702948 1.0
Yb Yb3 1 0.85069841 0.96719667 0.66702645 1.0
Yb Yb4 1 0.64358687 0.17064317 0.45731667 1.0
Yb Yb5 1 0.14358204 0.32937859 0.45732008 1.0
Yb Yb6 1 0.14356437 0.17064396 0.04269590 1.0
Yb Yb7 1 0.64356479 0.32937258 0.04269014 1.0
Yb Yb8 1 0.14006353 0.45346160 0.17263786 1.0
Yb Yb9 1 0.64008387 0.04655051 0.17263533 1.0
Yb Yb10 1 0.64006119 0.45345523 0.32740460 1.0
Yb Yb11 1 0.14008326 0.04655821 0.32740903 1.0
Pr Pr12 1 0.34597762 0.84171321 0.53784942 1.0
Pr Pr13 1 0.84598184 0.65824703 0.53784039 1.0
Pr Pr14 1 0.84598467 0.84172201 0.96213162 1.0
Pr Pr15 1 0.34599093 0.65823881 0.96214087 1.0
Hf Hf16 1 0.51325470 0.74996499 0.25005809 1.0
Hf Hf17 1 0.01325613 0.74997186 0.25006376 1.0
Hf Hf18 1 0.00803791 0.25002127 0.74993161 1.0
Hf Hf19 1 0.50804244 0.25003532 0.74993231 1.0
Ir Ir20 1 0.26138111 0.88575752 0.11028554 1.0
Ir Ir21 1 0.76137682 0.61424450 0.11029147 1.0
Ir Ir22 1 0.76138884 0.88572970 0.38973719 1.0
Ir Ir23 1 0.26138153 0.61427134 0.38972777 1.0
Ir Ir24 1 0.75496928 0.11403839 0.88875523 1.0
Ir Ir25 1 0.25496337 0.38597025 0.88875997 1.0
Ir Ir26 1 0.25495326 0.11405615 0.61122070 1.0
Ir Ir27 1 0.75494782 0.38595901 0.61122405 1.0
Ir Ir28 1 0.09396924 0.74999236 0.74999915 1.0
Ir Ir29 1 0.59396950 0.74999434 0.75000047 1.0
Ir Ir30 1 0.89139113 0.25000961 0.25000490 1.0
Ir Ir31 1 0.39139332 0.25000572 0.25000360 1.0
