YbPr4Ga2Bi
High-Entropy Materials HEAMP-ID: mp-3295034 · Space group: I4/mcm (#140)
Basic Information
Formula
YbPr4Ga2Bi
MP-ID
mp-3295034
Elements
4
Sites
32
Density
7.5446
g/cm³
Volume
955.30
ų
Cell a
8.1674
Å
Cell b
8.1674
Å
Cell c
14.3209
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
I4/mcm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 15.34 | 5.7752 | 13.0 | (1,1,0) |
| 19.75 | 4.4953 | 3.9 | (1,1,2) |
| 21.76 | 4.0837 | 2.4 | (2,0,0) |
| 25.16 | 3.5393 | 19.7 | (2,1,1) |
| 29.35 | 3.0429 | 45.7 | (1,1,4) |
| 30.82 | 2.9008 | 100.0 | (2,1,3) |
| 30.97 | 2.8876 | 27.7 | (2,2,0) |
| 33.28 | 2.6921 | 69.9 | (2,0,4) |
| 34.73 | 2.5828 | 84.6 | (3,1,0) |
| 37.69 | 2.3868 | 6.0 | (0,0,6) |
| 40.00 | 2.2539 | 9.9 | (2,1,5) |
| 40.12 | 2.2477 | 6.8 | (2,2,4) |
| 40.31 | 2.2374 | 2.1 | (3,2,1) |
| 40.91 | 2.2059 | 3.8 | (1,1,6) |
| 43.19 | 2.0946 | 6.1 | (3,1,4) |
| 43.94 | 2.0607 | 3.2 | (2,0,6) |
| 44.26 | 2.0465 | 2.1 | (3,2,3) |
| 46.23 | 1.9636 | 1.1 | (4,0,2) |
| 46.27 | 1.9622 | 9.8 | (4,1,1) |
| 47.21 | 1.9251 | 2.2 | (3,3,0) |
| 49.84 | 1.8296 | 15.2 | (4,1,3) |
| 49.94 | 1.8263 | 15.3 | (4,2,0) |
| 51.02 | 1.7901 | 10.8 | (0,0,8) |
| 51.18 | 1.7849 | 10.9 | (2,1,7) |
Energy Properties
Formation Energy/atom
-0.66240
eV/atom
Energy/atom
-30.10402
eV/atom
Energy above Hull
0.0083
eV/atom
Uncorrected Energy
-30.1040
eV/atom
Volume/atom
29.85
ų
c/a Ratio
1.7534
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0279
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000030
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Pr · 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
1.2130
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.0849
J/mol·K
Ω Parameter
7.6706
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.346%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3711
smaller = more stable mixing
VEC
4.625
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-1.163
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8750
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295034
Reference Citation
The crystal structure and related material properties of YbPr4Ga2Bi were obtained from the Materials Project database (MP-ID: mp-3295034, 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_YbPr4Ga2Bi
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.16742045
_cell_length_b 8.16742045
_cell_length_c 14.32087286
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbPr4Ga2Bi
_chemical_formula_sum 'Yb4 Pr16 Ga8 Bi4'
_cell_volume 955.29898338
_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 0.00000000 0.50000000 0.74904882 1.0
Yb Yb1 1 0.00000000 0.50000000 0.24904882 1.0
Yb Yb2 1 0.50000000 0.00000000 0.25095118 1.0
Yb Yb3 1 0.50000000 0.00000000 0.75095118 1.0
Pr Pr4 1 0.83414462 0.83456316 0.60855506 1.0
Pr Pr5 1 0.16585538 0.83456316 0.10855506 1.0
Pr Pr6 1 0.16543684 0.83414462 0.39144494 1.0
Pr Pr7 1 0.83456316 0.16585538 0.39144494 1.0
Pr Pr8 1 0.66585538 0.66543684 0.39144494 1.0
Pr Pr9 1 0.66543684 0.33414462 0.60855506 1.0
Pr Pr10 1 0.33456316 0.66585538 0.60855506 1.0
Pr Pr11 1 0.66543684 0.66585538 0.10855506 1.0
Pr Pr12 1 0.66585538 0.33456316 0.89144494 1.0
Pr Pr13 1 0.83456316 0.83414462 0.89144494 1.0
Pr Pr14 1 0.33414462 0.33456316 0.39144494 1.0
Pr Pr15 1 0.16585538 0.16543684 0.60855506 1.0
Pr Pr16 1 0.83414462 0.16543684 0.10855506 1.0
Pr Pr17 1 0.33414462 0.66543684 0.89144494 1.0
Pr Pr18 1 0.33456316 0.33414462 0.10855506 1.0
Pr Pr19 1 0.16543684 0.16585538 0.89144494 1.0
Ga Ga20 1 0.62404701 0.37595299 0.25000000 1.0
Ga Ga21 1 0.12404701 0.87595299 0.75000000 1.0
Ga Ga22 1 0.37595299 0.37595299 0.75000000 1.0
Ga Ga23 1 0.37595299 0.62404701 0.25000000 1.0
Ga Ga24 1 0.87595299 0.87595299 0.25000000 1.0
Ga Ga25 1 0.62404701 0.62404701 0.75000000 1.0
Ga Ga26 1 0.87595299 0.12404701 0.75000000 1.0
Ga Ga27 1 0.12404701 0.12404701 0.25000000 1.0
Bi Bi28 1 0.00000000 0.50000000 0.49995717 1.0
Bi Bi29 1 0.50000000 0.00000000 0.50004283 1.0
Bi Bi30 1 0.50000000 0.00000000 0.00004283 1.0
Bi Bi31 1 0.00000000 0.50000000 0.99995717 1.0
