Zr18Nb7RuO6
High-Entropy Materials HEAMP-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
oC
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 |
|---|---|---|---|
| 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) |
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
0.9781
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
3D Crystal Structure Rendering
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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
