Basic Information
Formula
Pr2B8Ru7
MP-ID
mp-3293685
Elements
3
Sites
34
Density
8.5383
g/cm³
Volume
418.44
ų
Cell a
6.4480
Å
Cell b
6.4480
Å
Cell c
10.0644
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P4_2/m
Point Group
4/m
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 |
|---|---|---|---|
| 21.40 | 4.1531 | 2.8 | (1,1,1) |
| 27.67 | 3.2240 | 5.4 | (2,0,0) |
| 29.08 | 3.0703 | 19.5 | (2,0,1) |
| 30.03 | 2.9761 | 1.9 | (1,0,3) |
| 31.01 | 2.8836 | 9.9 | (2,1,0) |
| 32.29 | 2.7721 | 24.8 | (2,1,1) |
| 33.00 | 2.7147 | 7.2 | (2,0,2) |
| 33.15 | 2.7021 | 1.5 | (1,1,3) |
| 35.68 | 2.5161 | 39.5 | (0,0,4) |
| 35.89 | 2.5020 | 100.0 | (2,1,2) |
| 38.74 | 2.3246 | 10.0 | (2,0,3) |
| 40.58 | 2.2234 | 2.3 | (2,2,1) |
| 41.28 | 2.1868 | 15.4 | (2,1,3) |
| 43.03 | 2.1019 | 2.8 | (3,0,1) |
| 44.43 | 2.0390 | 15.6 | (3,1,0) |
| 45.74 | 1.9835 | 4.0 | (2,0,4) |
| 47.99 | 1.8959 | 8.6 | (2,1,4) |
| 48.15 | 1.8898 | 18.1 | (3,1,2) |
| 48.27 | 1.8856 | 1.4 | (2,2,3) |
| 50.43 | 1.8098 | 2.1 | (3,0,3) |
| 51.07 | 1.7884 | 3.2 | (3,2,0) |
| 51.93 | 1.7608 | 3.9 | (3,2,1) |
| 53.68 | 1.7074 | 3.9 | (2,0,5) |
| 54.45 | 1.6851 | 6.9 | (3,2,2) |
Energy Properties
Formation Energy/atom
-0.54521
eV/atom
Energy/atom
-17.93053
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9305
eV/atom
Volume/atom
12.31
ų
c/a Ratio
1.5609
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
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
B · 0.471
Element Family
Metalloid-Nonmetal
Solute Fraction
0.529
Interstitial Fraction
0.471
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9718
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.0800
J/mol·K
Ω Parameter
1.9993
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.519%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3260
smaller = more stable mixing
VEC
5.059
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.380
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8846
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293685
Reference Citation
The crystal structure and related material properties of Pr2B8Ru7 were obtained from the Materials Project database (MP-ID: mp-3293685, 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_Pr2B8Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.44800252
_cell_length_b 6.44800252
_cell_length_c 10.06434946
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Pr2B8Ru7
_chemical_formula_sum 'Pr4 B16 Ru14'
_cell_volume 418.44280505
_cell_formula_units_Z 2
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 0.73421672 0.87720384 0.00000000 1.0
Pr Pr1 1 0.12279616 0.73421672 0.50000000 1.0
Pr Pr2 1 0.87720384 0.26578328 0.50000000 1.0
Pr Pr3 1 0.26578328 0.12279616 0.00000000 1.0
B B4 1 0.50000000 0.00000000 0.58905568 1.0
B B5 1 0.50000000 0.00000000 0.41094432 1.0
B B6 1 0.89640692 0.27509978 0.17053734 1.0
B B7 1 0.10359308 0.72490022 0.82946266 1.0
B B8 1 0.50000000 0.50000000 0.34168874 1.0
B B9 1 0.50000000 0.50000000 0.84168874 1.0
B B10 1 0.27509978 0.10359308 0.67053734 1.0
B B11 1 0.10359308 0.72490022 0.17053734 1.0
B B12 1 0.27509978 0.10359308 0.32946266 1.0
B B13 1 0.89640692 0.27509978 0.82946266 1.0
B B14 1 0.50000000 0.50000000 0.65831126 1.0
B B15 1 0.50000000 0.50000000 0.15831126 1.0
B B16 1 0.00000000 0.50000000 0.91094432 1.0
B B17 1 0.72490022 0.89640692 0.67053734 1.0
B B18 1 0.72490022 0.89640692 0.32946266 1.0
B B19 1 0.00000000 0.50000000 0.08905568 1.0
Ru Ru20 1 0.20454315 0.40042941 0.75242990 1.0
Ru Ru21 1 0.39804273 0.28513493 0.50000000 1.0
Ru Ru22 1 0.40042941 0.79545685 0.25242990 1.0
Ru Ru23 1 0.20454315 0.40042941 0.24757010 1.0
Ru Ru24 1 0.60195727 0.71486507 0.50000000 1.0
Ru Ru25 1 0.59957059 0.20454315 0.74757010 1.0
Ru Ru26 1 0.28513493 0.60195727 0.00000000 1.0
Ru Ru27 1 0.71486507 0.39804273 0.00000000 1.0
Ru Ru28 1 0.79545685 0.59957059 0.24757010 1.0
Ru Ru29 1 0.79545685 0.59957059 0.75242990 1.0
Ru Ru30 1 0.40042941 0.79545685 0.74757010 1.0
Ru Ru31 1 0.00000000 0.00000000 0.25000000 1.0
Ru Ru32 1 0.59957059 0.20454315 0.25242990 1.0
Ru Ru33 1 0.00000000 0.00000000 0.75000000 1.0
