Pr2B4OsRh4
High-Entropy Materials HEAMP-ID: mp-3250106 · Space group: F222 (#22)
Basic Information
Formula
Pr2B4OsRh4
MP-ID
mp-3250106
Elements
4
Sites
11
Density
9.8603
g/cm³
Volume
156.10
ų
Cell a
7.5539
Å
Cell b
6.3525
Å
Cell c
5.6570
Å
α Angle
77.71
°
β Angle
55.26
°
γ Angle
47.03
°
Space Group
F222
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
oF
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 |
|---|---|---|---|
| 17.97 | 4.9350 | 12.6 | (1,0,1) |
| 19.97 | 4.4456 | 14.9 | (1,0,0) |
| 19.97 | 4.4456 | 5.0 | (0,1,0) |
| 23.82 | 3.7363 | 11.6 | (2,1,1) |
| 29.87 | 2.9914 | 51.5 | (1,1,-1) |
| 29.87 | 2.9914 | 51.5 | (2,2,1) |
| 31.28 | 2.8595 | 18.2 | (2,2,0) |
| 32.37 | 2.7654 | 1.1 | (0,1,1) |
| 32.62 | 2.7449 | 7.3 | (2,0,1) |
| 32.62 | 2.7449 | 2.4 | (1,-1,1) |
| 36.08 | 2.4896 | 1.9 | (1,0,-1) |
| 36.08 | 2.4896 | 1.9 | (1,2,1) |
| 36.31 | 2.4742 | 100.0 | (3,2,1) |
| 36.41 | 2.4675 | 91.7 | (2,0,2) |
| 37.27 | 2.4125 | 87.1 | (1,1,2) |
| 37.27 | 2.4125 | 87.1 | (1,-1,0) |
| 39.69 | 2.2712 | 43.7 | (0,1,-2) |
| 39.69 | 2.2711 | 14.6 | (0,2,-1) |
| 43.80 | 2.0670 | 4.8 | (2,2,-1) |
| 43.80 | 2.0670 | 4.8 | (3,3,1) |
| 45.64 | 1.9879 | 29.8 | (2,1,-1) |
| 45.64 | 1.9879 | 29.8 | (2,3,1) |
| 47.71 | 1.9063 | 2.1 | (3,3,0) |
| 48.75 | 1.8681 | 14.0 | (4,2,2) |
Energy Properties
Formation Energy/atom
-0.72032
eV/atom
Energy/atom
-22.33154
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-22.3315
eV/atom
Volume/atom
14.19
ų
c/a Ratio
0.7489
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
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
B · 0.364
Element Family
Metalloid-Nonmetal
Solute Fraction
0.636
Interstitial Fraction
0.364
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.2637
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
10.5060
J/mol·K
Ω Parameter
2.6061
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.428%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.4121
smaller = more stable mixing
VEC
5.636
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.820
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9115
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3250106
Reference Citation
The crystal structure and related material properties of Pr2B4OsRh4 were obtained from the Materials Project database (MP-ID: mp-3250106, 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_Pr2B4OsRh4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.55389010
_cell_length_b 6.35252525
_cell_length_c 5.65699224
_cell_angle_alpha 77.71314507
_cell_angle_beta 55.25516146
_cell_angle_gamma 47.03170039
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2B4OsRh4
_chemical_formula_sum 'Pr2 B4 Os1 Rh4'
_cell_volume 156.09739153
_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
Pr Pr0 1 0.85825237 0.85825237 0.14174763 1.0
Pr Pr1 1 0.14174763 0.14174763 0.85825237 1.0
B B2 1 0.19899795 0.53821254 0.47792112 1.0
B B3 1 0.78486940 0.47792112 0.53821254 1.0
B B4 1 0.53821254 0.19899795 0.78486940 1.0
B B5 1 0.47792112 0.78486940 0.19899795 1.0
Os Os6 1 0.75000000 0.75000000 0.75000000 1.0
Rh Rh7 1 0.49816557 0.49816557 0.00183443 1.0
Rh Rh8 1 0.25000000 0.25000000 0.25000000 1.0
Rh Rh9 1 0.00183443 0.00183443 0.49816557 1.0
Rh Rh10 1 0.50000000 0.50000000 0.50000000 1.0
