Zr6Ti16Ir5Os2
High-Entropy Materials HEAMP-ID: mp-3296173 · Space group: Immm (#71)
Basic Information
Formula
Zr6Ti16Ir5Os2
MP-ID
mp-3296173
Elements
4
Sites
29
Density
8.7196
g/cm³
Volume
505.57
ų
Cell a
8.9440
Å
Cell b
8.9395
Å
Cell c
8.9395
Å
α Angle
60.08
°
β Angle
59.98
°
γ Angle
59.98
°
Space Group
Immm
Point Group
mmm
Crystal System
Orthorhombic
Bravais Lattice
oI
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 |
|---|---|---|---|
| 12.12 | 7.3026 | 1.6 | (0,1,0) |
| 12.12 | 7.2995 | 1.6 | (1,0,0) |
| 14.00 | 6.3264 | 2.4 | (1,1,0) |
| 14.02 | 6.3159 | 1.3 | (0,1,1) |
| 19.86 | 4.4697 | 3.6 | (1,0,-1) |
| 23.32 | 3.8151 | 3.4 | (1,1,-1) |
| 23.32 | 3.8137 | 3.7 | (2,1,0) |
| 23.35 | 3.8100 | 1.8 | (0,2,1) |
| 23.35 | 3.8096 | 1.8 | (1,-1,-1) |
| 24.38 | 3.6513 | 36.7 | (0,2,0) |
| 24.39 | 3.6498 | 18.5 | (2,0,0) |
| 24.39 | 3.6498 | 18.5 | (2,2,2) |
| 28.21 | 3.1632 | 44.8 | (2,2,0) |
| 28.26 | 3.1579 | 22.4 | (0,2,2) |
| 30.80 | 2.9034 | 4.1 | (0,2,-1) |
| 30.82 | 2.9016 | 4.0 | (3,1,1) |
| 30.82 | 2.9008 | 1.9 | (1,-2,0) |
| 30.82 | 2.9008 | 5.8 | (1,0,-2) |
| 30.83 | 2.9002 | 8.1 | (2,0,-1) |
| 34.74 | 2.5826 | 2.6 | (1,-2,1) |
| 34.74 | 2.5826 | 7.8 | (1,1,-2) |
| 34.75 | 2.5815 | 7.7 | (3,1,0) |
| 34.75 | 2.5815 | 2.6 | (3,3,2) |
| 34.77 | 2.5802 | 5.3 | (0,3,1) |
Energy Properties
Formation Energy/atom
-0.61104
eV/atom
Energy/atom
-25.13759
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-25.1376
eV/atom
Volume/atom
17.43
ų
c/a Ratio
0.9995
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
2.3394
μB
Mag. Ordering
FiM
Mag. Sites
9
Magnetization/Volume
0.004630
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ti · 0.552
Element Family
3d-TM
Solute Fraction
0.448
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.1416
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.4912
J/mol·K
Ω Parameter
0.6094
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.518%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3176
smaller = more stable mixing
VEC
5.138
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-34.444
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8235
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3296173
Reference Citation
The crystal structure and related material properties of Zr6Ti16Ir5Os2 were obtained from the Materials Project database (MP-ID: mp-3296173, 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_Zr6Ti16Ir5Os2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.94403784
_cell_length_b 8.93944908
_cell_length_c 8.93944905
_cell_angle_alpha 60.07607740
_cell_angle_beta 59.98302287
_cell_angle_gamma 59.98302471
_symmetry_Int_Tables_number 1
_chemical_formula_structural Zr6Ti16Ir5Os2
_chemical_formula_sum 'Zr6 Ti16 Ir5 Os2'
_cell_volume 505.56570059
_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 0.68637159 0.68624809 0.31375191 1.0
Zr Zr1 1 0.31362841 0.68624809 0.31375191 1.0
Zr Zr2 1 0.68704388 0.31295612 0.31295612 1.0
Zr Zr3 1 0.31362841 0.31375191 0.68624809 1.0
Zr Zr4 1 0.68637159 0.31375191 0.68624809 1.0
Zr Zr5 1 0.31295612 0.68704388 0.68704388 1.0
Ti Ti6 1 0.88354691 0.88080357 0.35210360 1.0
Ti Ti7 1 0.88354691 0.35210360 0.88080357 1.0
Ti Ti8 1 0.35327354 0.88203369 0.88203369 1.0
Ti Ti9 1 0.88265909 0.88203369 0.88203369 1.0
Ti Ti10 1 0.11645309 0.11919643 0.64789640 1.0
Ti Ti11 1 0.11645309 0.64789640 0.11919643 1.0
Ti Ti12 1 0.64672646 0.11796631 0.11796631 1.0
Ti Ti13 1 0.11734091 0.11796631 0.11796631 1.0
Ti Ti14 1 0.66989286 0.66919953 0.99101275 1.0
Ti Ti15 1 0.66989286 0.99101275 0.66919953 1.0
Ti Ti16 1 0.99248840 0.66858778 0.66858778 1.0
Ti Ti17 1 0.67033303 0.66858778 0.66858778 1.0
Ti Ti18 1 0.33010714 0.33080047 0.00898725 1.0
Ti Ti19 1 0.33010714 0.00898725 0.33080047 1.0
Ti Ti20 1 0.00751160 0.33141222 0.33141222 1.0
Ti Ti21 1 0.32966697 0.33141222 0.33141222 1.0
Ir Ir22 1 0.00000000 0.00000000 0.50000000 1.0
Ir Ir23 1 0.50000000 0.00000000 0.50000000 1.0
Ir Ir24 1 0.50000000 0.50000000 0.00000000 1.0
Ir Ir25 1 0.00000000 0.50000000 0.00000000 1.0
Ir Ir26 1 0.50000000 0.00000000 0.00000000 1.0
Os Os27 1 0.00000000 0.00000000 0.00000000 1.0
Os Os28 1 0.00000000 0.50000000 0.50000000 1.0
