Basic Information
Formula
UB2Ru3
MP-ID
mp-10137
Elements
3
Sites
6
Density
12.0555
g/cm³
Volume
77.53
ų
Cell a
5.4781
Å
Cell b
5.4781
Å
Cell c
2.9831
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 18.70 | 4.7442 | 9.2 | (1,0,-1,0) |
| 18.70 | 4.7442 | 18.3 | (1,-1,0,0) |
| 29.95 | 2.9831 | 1.2 | (0,0,0,1) |
| 32.69 | 2.7391 | 3.9 | (2,-1,-1,0) |
| 32.69 | 2.7391 | 3.9 | (1,1,-2,0) |
| 32.69 | 2.7391 | 3.9 | (1,-2,1,0) |
| 35.55 | 2.5254 | 100.0 | (1,0,-1,1) |
| 37.93 | 2.3721 | 37.5 | (2,0,-2,0) |
| 37.93 | 2.3721 | 75.1 | (2,-2,0,0) |
| 44.93 | 2.0176 | 19.9 | (2,-1,-1,1) |
| 44.93 | 2.0176 | 19.9 | (1,1,-2,1) |
| 44.93 | 2.0176 | 19.9 | (1,-2,1,1) |
| 50.93 | 1.7931 | 1.7 | (3,-2,-1,0) |
| 50.93 | 1.7931 | 1.7 | (2,-3,1,0) |
| 60.21 | 1.5369 | 14.9 | (3,-1,-2,1) |
| 60.21 | 1.5369 | 14.9 | (3,-2,-1,1) |
| 60.21 | 1.5369 | 14.9 | (2,-3,1,1) |
| 62.24 | 1.4916 | 9.5 | (0,0,0,2) |
| 65.61 | 1.4229 | 2.6 | (1,0,-1,2) |
| 66.97 | 1.3972 | 6.2 | (3,0,-3,1) |
| 66.98 | 1.3972 | 6.2 | (3,-3,0,1) |
| 66.98 | 1.3972 | 6.2 | (0,3,-3,1) |
| 68.51 | 1.3695 | 7.2 | (4,-2,-2,0) |
| 68.51 | 1.3695 | 7.2 | (2,2,-4,0) |
Energy Properties
Formation Energy/atom
-0.53888
eV/atom
Energy/atom
-29.02360
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-29.0236
eV/atom
Volume/atom
12.92
ų
c/a Ratio
0.5446
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
1.4371
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.018540
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ru · 0.500
Element Family
4d-TM
Solute Fraction
0.500
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0114
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.4088
J/mol·K
Ω Parameter
2.4187
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
23.300%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2907
smaller = more stable mixing
VEC
6.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-8.068
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9206
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-10137
Reference Citation
The crystal structure and related material properties of UB2Ru3 were obtained from the Materials Project database (MP-ID: mp-10137, 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_UB2Ru3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.47812301
_cell_length_b 5.47811973
_cell_length_c 2.98313479
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99998710
_symmetry_Int_Tables_number 1
_chemical_formula_structural UB2Ru3
_chemical_formula_sum 'U1 B2 Ru3'
_cell_volume 77.52947899
_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
U U0 1 -0.00000000 -0.00000000 0.00000000 1.0
B B1 1 0.33333300 0.66666700 0.00000000 1.0
B B2 1 0.66666700 0.33333300 -0.00000000 1.0
Ru Ru3 1 0.50000000 0.50000000 0.50000000 1.0
Ru Ru4 1 -0.00000000 0.50000000 0.50000000 1.0
Ru Ru5 1 0.50000000 -0.00000000 0.50000000 1.0
