AcYbB8Ru7
High-Entropy Materials HEAMP-ID: mp-3296149 · Space group: Pm (#6)
Basic Information
Formula
AcYbB8Ru7
MP-ID
mp-3296149
Elements
4
Sites
34
Density
9.4534
g/cm³
Volume
419.47
ų
Cell a
6.4508
Å
Cell b
6.4481
Å
Cell c
10.0846
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.01
°
Space Group
Pm
Point Group
m
Crystal System
Monoclinic
Bravais Lattice
mP
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 |
|---|---|---|---|
| 16.31 | 5.4341 | 4.4 | (1,0,1) |
| 16.32 | 5.4325 | 4.2 | (0,1,1) |
| 21.38 | 4.1556 | 11.9 | (1,-1,1) |
| 21.39 | 4.1550 | 10.4 | (1,1,1) |
| 26.35 | 3.3821 | 1.5 | (1,1,2) |
| 27.66 | 3.2254 | 7.5 | (2,0,0) |
| 27.67 | 3.2240 | 6.9 | (0,2,0) |
| 29.07 | 3.0721 | 25.4 | (2,0,1) |
| 29.08 | 3.0709 | 26.2 | (0,2,1) |
| 29.97 | 2.9811 | 4.5 | (1,0,3) |
| 29.98 | 2.9808 | 4.4 | (0,1,3) |
| 31.00 | 2.8848 | 1.4 | (2,-1,0) |
| 31.00 | 2.8845 | 4.4 | (2,1,0) |
| 31.01 | 2.8841 | 5.1 | (1,-2,0) |
| 31.01 | 2.8837 | 1.3 | (1,2,0) |
| 32.28 | 2.7736 | 8.9 | (2,-1,1) |
| 32.28 | 2.7732 | 20.4 | (2,1,1) |
| 32.28 | 2.7729 | 19.5 | (1,-2,1) |
| 32.29 | 2.7726 | 9.4 | (1,2,1) |
| 32.97 | 2.7171 | 8.4 | (2,0,2) |
| 32.98 | 2.7163 | 7.8 | (0,2,2) |
| 33.11 | 2.7060 | 4.2 | (1,-1,3) |
| 33.11 | 2.7058 | 3.8 | (1,1,3) |
| 35.61 | 2.5212 | 81.5 | (0,0,4) |
Energy Properties
Formation Energy/atom
-0.52101
eV/atom
Energy/atom
-20.63333
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-20.6333
eV/atom
Volume/atom
12.34
ų
c/a Ratio
1.5633
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0007
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 · 0.471
Element Family
Metalloid-Nonmetal
Solute Fraction
0.529
Interstitial Fraction
0.471
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0534
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.7579
J/mol·K
Ω Parameter
2.1673
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
26.674%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3354
smaller = more stable mixing
VEC
5.647
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-9.380
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7599
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296149
Reference Citation
The crystal structure and related material properties of AcYbB8Ru7 were obtained from the Materials Project database (MP-ID: mp-3296149, 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_AcYbB8Ru7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 6.45078328
_cell_length_b 6.44807047
_cell_length_c 10.08462547
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00909044
_symmetry_Int_Tables_number 1
_chemical_formula_structural AcYbB8Ru7
_chemical_formula_sum 'Ac2 Yb2 B16 Ru14'
_cell_volume 419.47105187
_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
Ac Ac0 1 0.72480613 0.89128398 0.00000000 1.0
Ac Ac1 1 0.10971835 0.71965212 0.50000000 1.0
Yb Yb2 1 0.86488566 0.25201260 0.50000000 1.0
Yb Yb3 1 0.25731493 0.13545116 0.00000000 1.0
B B4 1 0.50268115 0.00014820 0.58908706 1.0
B B5 1 0.50268115 0.00014820 0.41091294 1.0
B B6 1 0.89831734 0.27675978 0.17091897 1.0
B B7 1 0.10512066 0.72602012 0.83043448 1.0
B B8 1 0.50052766 0.49992743 0.34142914 1.0
B B9 1 0.49922395 0.49822088 0.84152908 1.0
B B10 1 0.27871983 0.10433979 0.67053943 1.0
B B11 1 0.10512066 0.72602012 0.16956552 1.0
B B12 1 0.27871983 0.10433979 0.32946057 1.0
B B13 1 0.89831734 0.27675978 0.82908103 1.0
B B14 1 0.50052766 0.49992743 0.65857086 1.0
B B15 1 0.49922395 0.49822088 0.15847092 1.0
B B16 1 0.99992669 0.49948714 0.91077912 1.0
B B17 1 0.72717179 0.89804304 0.66984318 1.0
B B18 1 0.72717179 0.89804304 0.33015682 1.0
B B19 1 0.99992669 0.49948714 0.08922088 1.0
Ru Ru20 1 0.20606817 0.39502045 0.75565992 1.0
Ru Ru21 1 0.40538308 0.28529217 0.50000000 1.0
Ru Ru22 1 0.39901563 0.79543219 0.25316094 1.0
Ru Ru23 1 0.20606817 0.39502045 0.24434008 1.0
Ru Ru24 1 0.59938746 0.71419977 0.50000000 1.0
Ru Ru25 1 0.60486160 0.20615060 0.74397441 1.0
Ru Ru26 1 0.28421252 0.59540229 0.00000000 1.0
Ru Ru27 1 0.71309502 0.40146661 0.00000000 1.0
Ru Ru28 1 0.79527031 0.60069152 0.24667054 1.0
Ru Ru29 1 0.79527031 0.60069152 0.75332946 1.0
Ru Ru30 1 0.39901563 0.79543219 0.74683906 1.0
Ru Ru31 1 0.00369366 0.00237900 0.25026321 1.0
Ru Ru32 1 0.60486160 0.20615060 0.25602559 1.0
Ru Ru33 1 0.00369366 0.00237900 0.74973679 1.0
