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Yb6H(RuN3)2

High-Entropy Materials HEA

MP-ID: mp-3291849 · Space group: R-3 (#148)

Basic Information

Formula
Yb6H(RuN3)2
MP-ID
mp-3291849
Elements
4
Sites
15
Density
10.6106
g/cm³
Volume
207.43
ų
Cell a
5.9573
Å
Cell b
5.9573
Å
Cell c
5.9573
Å
α Angle
96.20
°
β Angle
96.20
°
γ Angle
96.20
°
Space Group
R-3
Point Group
-3
Crystal System
Trigonal
Bravais Lattice
Trigonal R
Stability
No
Packing Fraction
0.7400

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
15.07 5.8790 1.6 (1,0,0)
20.03 4.4340 1.2 (0,1,-1)
20.03 4.4340 2.4 (1,0,-1)
22.65 3.9264 1.5 (1,1,0)
29.32 3.0457 25.7 (1,1,1)
30.41 2.9395 8.1 (2,0,0)
32.36 2.7665 100.0 (2,0,-1)
35.05 2.5600 5.7 (2,-1,-1)
35.77 2.5105 10.7 (2,1,0)
35.77 2.5105 21.5 (1,2,0)
36.68 2.4500 51.3 (2,1,-1)
36.68 2.4500 25.6 (1,-1,-2)
40.70 2.2170 1.2 (2,0,-2)
41.23 2.1895 6.1 (2,1,1)
43.63 2.0744 7.2 (2,1,-2)
43.63 2.0744 3.6 (2,-1,-2)
46.24 1.9632 2.5 (2,2,0)
46.24 1.9632 1.2 (0,2,2)
47.07 1.9305 3.5 (3,0,-1)
47.07 1.9305 1.8 (1,0,-3)
48.45 1.8789 2.0 (3,-1,-1)
50.87 1.7951 14.4 (3,1,0)
50.87 1.7951 7.2 (0,3,1)
51.64 1.7700 2.0 (2,2,-2)
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Energy Properties

Formation Energy/atom
-1.16033
eV/atom
Energy/atom
-23.04386
eV/atom
Energy above Hull
0.0290
eV/atom
Uncorrected Energy
-23.0439
eV/atom
Volume/atom
13.83
ų
c/a Ratio
1.0000

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0010
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
Yb · 0.400
Element Family
Lanthanide
Solute Fraction
0.600
Interstitial Fraction
0.400

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1822
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.8290
J/mol·K
Ω Parameter
2.2935
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
43.046%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8692
smaller = more stable mixing
VEC
8.733
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.482
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8528
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3291849
Reference Citation

The crystal structure and related material properties of Yb6H(RuN3)2 were obtained from the Materials Project database (MP-ID: mp-3291849, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Yb6H(RuN3)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.95734187
_cell_length_b   5.95734158
_cell_length_c   5.95734122
_cell_angle_alpha   96.19587105
_cell_angle_beta   96.19584942
_cell_angle_gamma   96.19584991
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Yb6H(RuN3)2
_chemical_formula_sum   'Yb6 H1 Ru2 N6'
_cell_volume   207.42783673
_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
  Yb  Yb0  1  0.62694104  0.11131767  0.78539605  1.0
  Yb  Yb1  1  0.11131767  0.78539605  0.62694104  1.0
  Yb  Yb2  1  0.78539605  0.62694104  0.11131767  1.0
  Yb  Yb3  1  0.37305896  0.88868233  0.21460395  1.0
  Yb  Yb4  1  0.88868233  0.21460395  0.37305896  1.0
  Yb  Yb5  1  0.21460395  0.37305896  0.88868233  1.0
  H  H6  1  0.00000000  0.00000000  0.00000000  1.0
  Ru  Ru7  1  0.62658367  0.62658367  0.62658367  1.0
  Ru  Ru8  1  0.37341633  0.37341633  0.37341633  1.0
  N  N9  1  0.73406625  0.86817612  0.46761512  1.0
  N  N10  1  0.86817612  0.46761512  0.73406625  1.0
  N  N11  1  0.46761512  0.73406625  0.86817612  1.0
  N  N12  1  0.26593375  0.13182388  0.53238488  1.0
  N  N13  1  0.13182388  0.53238488  0.26593375  1.0
  N  N14  1  0.53238488  0.26593375  0.13182388  1.0
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