YbTaB6Ru
High-Entropy Materials HEAMP-ID: mp-3294572 · Space group: Pbam (#55)
Basic Information
Formula
YbTaB6Ru
MP-ID
mp-3294572
Elements
4
Sites
36
Density
9.9992
g/cm³
Volume
345.37
ų
Cell a
3.4639
Å
Cell b
8.8948
Å
Cell c
11.2095
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pbam
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oP
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 |
|---|---|---|---|
| 12.70 | 6.9677 | 5.4 | (0,1,1) |
| 21.50 | 4.1339 | 4.4 | (0,2,1) |
| 25.72 | 3.4639 | 100.0 | (1,0,0) |
| 25.86 | 3.4449 | 2.7 | (0,1,3) |
| 28.78 | 3.1017 | 1.6 | (1,1,1) |
| 31.20 | 2.8664 | 45.7 | (0,3,1) |
| 31.27 | 2.8609 | 42.3 | (0,2,3) |
| 31.94 | 2.8024 | 26.7 | (0,0,4) |
| 33.53 | 2.6729 | 24.1 | (0,1,4) |
| 33.76 | 2.6550 | 4.4 | (1,2,1) |
| 34.21 | 2.6208 | 22.3 | (0,3,2) |
| 36.80 | 2.4426 | 2.9 | (1,1,3) |
| 37.95 | 2.3710 | 2.9 | (0,2,4) |
| 38.77 | 2.3226 | 10.8 | (0,3,3) |
| 40.57 | 2.2237 | 1.4 | (0,4,0) |
| 40.86 | 2.2083 | 53.0 | (1,3,1) |
| 40.91 | 2.2058 | 49.5 | (1,2,3) |
| 41.40 | 2.1812 | 2.1 | (0,4,1) |
| 41.45 | 2.1787 | 31.5 | (1,0,4) |
| 41.54 | 2.1739 | 4.1 | (0,1,5) |
| 42.73 | 2.1161 | 30.4 | (1,1,4) |
| 43.29 | 2.0900 | 28.1 | (1,3,2) |
| 46.41 | 1.9565 | 3.9 | (1,2,4) |
| 47.11 | 1.9291 | 15.1 | (1,3,3) |
Energy Properties
Formation Energy/atom
-0.72839
eV/atom
Energy/atom
-17.90882
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-17.9088
eV/atom
Volume/atom
9.59
ų
c/a Ratio
3.2361
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0031
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
B · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.667
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0027
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.3366
J/mol·K
Ω Parameter
1.6729
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.788%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3345
smaller = more stable mixing
VEC
5.000
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.677
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7233
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294572
Reference Citation
The crystal structure and related material properties of YbTaB6Ru were obtained from the Materials Project database (MP-ID: mp-3294572, 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_YbTaB6Ru
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.46386023
_cell_length_b 8.89484062
_cell_length_c 11.20950152
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural YbTaB6Ru
_chemical_formula_sum 'Yb4 Ta4 B24 Ru4'
_cell_volume 345.37017483
_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 0.32440826 0.41419390 1.0
Yb Yb1 1 0.00000000 0.67559174 0.58580610 1.0
Yb Yb2 1 0.00000000 0.82440826 0.08580610 1.0
Yb Yb3 1 0.00000000 0.17559174 0.91419390 1.0
Ta Ta4 1 0.00000000 0.94830500 0.37730960 1.0
Ta Ta5 1 0.00000000 0.05169500 0.62269040 1.0
Ta Ta6 1 0.00000000 0.44830500 0.12269040 1.0
Ta Ta7 1 0.00000000 0.55169500 0.87730960 1.0
B B8 1 0.50000000 0.55518574 0.43270053 1.0
B B9 1 0.50000000 0.44481426 0.56729947 1.0
B B10 1 0.50000000 0.05518574 0.06729947 1.0
B B11 1 0.50000000 0.94481426 0.93270053 1.0
B B12 1 0.50000000 0.75453044 0.41759887 1.0
B B13 1 0.50000000 0.24546956 0.58240113 1.0
B B14 1 0.50000000 0.25453044 0.08240113 1.0
B B15 1 0.50000000 0.74546956 0.91759887 1.0
B B16 1 0.50000000 0.79901303 0.26212066 1.0
B B17 1 0.50000000 0.20098697 0.73787934 1.0
B B18 1 0.50000000 0.29901303 0.23787934 1.0
B B19 1 0.50000000 0.70098697 0.76212066 1.0
B B20 1 0.50000000 0.63177303 0.18064461 1.0
B B21 1 0.50000000 0.36822697 0.81935539 1.0
B B22 1 0.50000000 0.13177303 0.31935539 1.0
B B23 1 0.50000000 0.86822697 0.68064461 1.0
B B24 1 0.50000000 0.98358566 0.21289129 1.0
B B25 1 0.50000000 0.01641434 0.78710871 1.0
B B26 1 0.50000000 0.48358566 0.28710871 1.0
B B27 1 0.50000000 0.51641434 0.71289129 1.0
B B28 1 0.50000000 0.60051988 0.02639559 1.0
B B29 1 0.50000000 0.39948012 0.97360441 1.0
B B30 1 0.50000000 0.10051988 0.47360441 1.0
B B31 1 0.50000000 0.89948012 0.52639559 1.0
Ru Ru32 1 0.00000000 0.64635603 0.31704981 1.0
Ru Ru33 1 0.00000000 0.35364397 0.68295019 1.0
Ru Ru34 1 0.00000000 0.14635603 0.18295019 1.0
Ru Ru35 1 0.00000000 0.85364397 0.81704981 1.0
