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Zr18Nb7RuO6

High-Entropy Materials HEA

MP-ID: mp-3296225 · Space group: Amm2 (#38)

Basic Information

Formula
Zr18Nb7RuO6
MP-ID
mp-3296225
Elements
4
Sites
32
Density
7.2526
g/cm³
Volume
569.98
ų
Cell a
8.7958
Å
Cell b
8.7220
Å
Cell c
8.6033
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.28
°
Space Group
Amm2
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
11.65 7.5958 12.4 (1,-1,0)
11.75 7.5320 5.6 (0,1,0)
15.56 5.6941 1.5 (1,-1,1)
15.56 5.6941 1.5 (1,0,1)
23.42 3.7979 1.1 (2,-2,0)
29.16 3.0624 1.3 (1,-2,2)
31.08 2.8779 10.1 (3,-2,0)
31.27 2.8605 9.3 (2,-3,0)
31.39 2.8503 10.0 (1,-3,0)
31.42 2.8471 8.4 (2,-2,2)
31.57 2.8336 4.7 (0,2,2)
33.40 2.6829 45.8 (1,-1,3)
33.43 2.6801 21.2 (0,1,3)
35.45 2.5319 29.6 (3,-3,0)
35.76 2.5107 13.3 (0,3,0)
37.01 2.4289 100.0 (3,-3,1)
37.31 2.4102 50.5 (0,3,1)
37.60 2.3920 51.7 (3,-2,2)
37.77 2.3820 53.5 (2,-3,2)
37.87 2.3760 49.7 (1,-3,2)
39.37 2.2886 42.5 (2,-2,3)
39.50 2.2816 21.2 (0,2,3)
41.05 2.1990 7.2 (4,-2,0)
41.38 2.1820 5.6 (3,-3,2)
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Energy Properties

Formation Energy/atom
-1.19808
eV/atom
Energy/atom
-21.31978
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-21.3198
eV/atom
Volume/atom
17.81
ų
c/a Ratio
-

Electronic Properties

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

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0325
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000060
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Zr · 0.563
Element Family
4d-TM
Solute Fraction
0.438
Interstitial Fraction
0.000

High-Entropy Alloy Features

Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0783
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.9648
J/mol·K
Ω Parameter
6.5951
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
27.499%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.8014
smaller = more stable mixing
VEC
4.344
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-2.570
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7778
SS Former
0
Phase Tendency
IM

Related Tasks

Related computation task IDs (1)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-3296225
Reference Citation

The crystal structure and related material properties of Zr18Nb7RuO6 were obtained from the Materials Project database (MP-ID: mp-3296225, 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_Zr18Nb7RuO6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79582751
_cell_length_b   8.72200009
_cell_length_c   8.60333253
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.28040463
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zr18Nb7RuO6
_chemical_formula_sum   'Zr18 Nb7 Ru1 O6'
_cell_volume   569.97534020
_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
  Zr  Zr0  1  0.45351325  0.90702650  0.25000000  1.0
  Zr  Zr1  1  0.54564573  0.09129146  0.75000000  1.0
  Zr  Zr2  1  0.09200985  0.54432201  0.25000000  1.0
  Zr  Zr3  1  0.90816168  0.45388565  0.75000000  1.0
  Zr  Zr4  1  0.45231216  0.54432201  0.25000000  1.0
  Zr  Zr5  1  0.54572496  0.45388565  0.75000000  1.0
  Zr  Zr6  1  0.20769495  0.41538990  0.56264621  1.0
  Zr  Zr7  1  0.79136944  0.58273888  0.43798251  1.0
  Zr  Zr8  1  0.58323864  0.79046459  0.56098896  1.0
  Zr  Zr9  1  0.79136944  0.58273888  0.06201749  1.0
  Zr  Zr10  1  0.41425122  0.20645666  0.43922955  1.0
  Zr  Zr11  1  0.20769495  0.41538990  0.93735379  1.0
  Zr  Zr12  1  0.20722595  0.79046459  0.56098896  1.0
  Zr  Zr13  1  0.41425122  0.20645666  0.06077045  1.0
  Zr  Zr14  1  0.79220545  0.20645666  0.43922955  1.0
  Zr  Zr15  1  0.58323864  0.79046459  0.93901104  1.0
  Zr  Zr16  1  0.79220545  0.20645666  0.06077045  1.0
  Zr  Zr17  1  0.20722595  0.79046459  0.93901104  1.0
  Nb  Nb18  1  0.88837766  0.77675632  0.75000000  1.0
  Nb  Nb19  1  0.78039350  0.89449613  0.25000000  1.0
  Nb  Nb20  1  0.22294783  0.11152967  0.75000000  1.0
  Nb  Nb21  1  0.11410364  0.89449613  0.25000000  1.0
  Nb  Nb22  1  0.88858184  0.11152967  0.75000000  1.0
  Nb  Nb23  1  0.00264118  0.00528136  0.00396440  1.0
  Nb  Nb24  1  0.00264118  0.00528136  0.49603560  1.0
  Ru  Ru25  1  0.11506958  0.23013916  0.25000000  1.0
  O  O26  1  0.50042129  0.00084258  0.00055331  1.0
  O  O27  1  0.00093454  0.49753155  0.00193832  1.0
  O  O28  1  0.50042129  0.00084258  0.49944669  1.0
  O  O29  1  0.49659701  0.49753155  0.00193832  1.0
  O  O30  1  0.00093454  0.49753155  0.49806168  1.0
  O  O31  1  0.49659701  0.49753155  0.49806168  1.0
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