ZrSc5Ti16Ir7
High-Entropy Materials HEAMP-ID: mp-3292685 · Space group: I4mm (#107)
Basic Information
Formula
ZrSc5Ti16Ir7
MP-ID
mp-3292685
Elements
4
Sites
29
Density
7.9079
g/cm³
Volume
509.72
ų
Cell a
8.9856
Å
Cell b
8.9568
Å
Cell c
8.9568
Å
α Angle
60.21
°
β Angle
59.89
°
γ Angle
59.89
°
Space Group
I4mm
Point Group
4mm
Crystal System
Tetragonal
Bravais Lattice
tI
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 |
|---|---|---|---|
| 12.09 | 7.3209 | 18.3 | (1,0,0) |
| 13.94 | 6.3538 | 7.4 | (1,1,0) |
| 14.03 | 6.3130 | 7.7 | (0,1,1) |
| 19.83 | 4.4783 | 1.0 | (1,-1,0) |
| 19.83 | 4.4783 | 3.0 | (1,2,1) |
| 23.23 | 3.8292 | 5.5 | (1,1,-1) |
| 23.34 | 3.8113 | 4.5 | (0,2,1) |
| 24.32 | 3.6605 | 100.0 | (2,0,0) |
| 28.09 | 3.1769 | 35.8 | (2,2,0) |
| 28.27 | 3.1565 | 16.5 | (0,2,2) |
| 30.68 | 2.9143 | 2.9 | (0,2,-1) |
| 30.76 | 2.9064 | 8.6 | (2,0,-1) |
| 31.53 | 2.8378 | 1.0 | (2,1,-1) |
| 34.62 | 2.5911 | 12.8 | (1,1,-2) |
| 34.73 | 2.5828 | 4.9 | (0,3,1) |
| 36.76 | 2.4450 | 2.8 | (2,2,-1) |
| 36.83 | 2.4403 | 19.2 | (3,0,0) |
| 36.98 | 2.4310 | 1.8 | (0,3,2) |
| 40.14 | 2.2464 | 48.7 | (0,2,-2) |
| 40.28 | 2.2392 | 93.1 | (2,0,-2) |
| 42.07 | 2.1476 | 6.9 | (1,2,-2) |
| 42.14 | 2.1444 | 9.0 | (2,1,-2) |
| 42.27 | 2.1381 | 5.5 | (1,-1,-3) |
| 42.82 | 2.1119 | 2.3 | (3,0,-1) |
Energy Properties
Formation Energy/atom
-0.63726
eV/atom
Energy/atom
-23.16353
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-23.1635
eV/atom
Volume/atom
17.58
ų
c/a Ratio
0.9968
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.8439
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.001660
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
1.0904
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
9.0656
J/mol·K
Ω Parameter
0.4655
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.824%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3124
smaller = more stable mixing
VEC
5.034
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-41.248
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7866
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3292685
Reference Citation
The crystal structure and related material properties of ZrSc5Ti16Ir7 were obtained from the Materials Project database (MP-ID: mp-3292685, 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_ZrSc5Ti16Ir7
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 8.98556880
_cell_length_b 8.95682033
_cell_length_c 8.95682032
_cell_angle_alpha 60.21246435
_cell_angle_beta 59.89376751
_cell_angle_gamma 59.89377042
_symmetry_Int_Tables_number 1
_chemical_formula_structural ZrSc5Ti16Ir7
_chemical_formula_sum 'Zr1 Sc5 Ti16 Ir7'
_cell_volume 509.71724930
_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 0.30503871 0.69496129 0.69496129 1.0
Sc Sc1 1 0.69111587 0.69514016 0.30888413 1.0
Sc Sc2 1 0.30485984 0.69514016 0.30888413 1.0
Sc Sc3 1 0.69545512 0.30454488 0.30454488 1.0
Sc Sc4 1 0.30485984 0.30888413 0.69514016 1.0
Sc Sc5 1 0.69111587 0.30888413 0.69514016 1.0
Ti Ti6 1 0.88206846 0.88238024 0.35348483 1.0
Ti Ti7 1 0.88206846 0.35348483 0.88238024 1.0
Ti Ti8 1 0.35538566 0.88098513 0.88098513 1.0
Ti Ti9 1 0.88264609 0.88098513 0.88098513 1.0
Ti Ti10 1 0.11901487 0.11735391 0.64461434 1.0
Ti Ti11 1 0.11901487 0.64461434 0.11735391 1.0
Ti Ti12 1 0.64651517 0.11793154 0.11793154 1.0
Ti Ti13 1 0.11761976 0.11793154 0.11793154 1.0
Ti Ti14 1 0.67060872 0.67073912 0.98804144 1.0
Ti Ti15 1 0.67060872 0.98804144 0.67073912 1.0
Ti Ti16 1 0.98903064 0.67037204 0.67037204 1.0
Ti Ti17 1 0.67022328 0.67037204 0.67037204 1.0
Ti Ti18 1 0.32962796 0.32977672 0.01096936 1.0
Ti Ti19 1 0.32962796 0.01096936 0.32977672 1.0
Ti Ti20 1 0.01195856 0.32939128 0.32939128 1.0
Ti Ti21 1 0.32926088 0.32939128 0.32939128 1.0
Ir Ir22 1 0.00079946 0.99920054 0.99920054 1.0
Ir Ir23 1 0.99909777 0.00090223 0.49845221 1.0
Ir Ir24 1 0.50154779 0.00090223 0.49845221 1.0
Ir Ir25 1 0.00009355 0.49990645 0.49990645 1.0
Ir Ir26 1 0.50154779 0.49845221 0.00090223 1.0
Ir Ir27 1 0.99909777 0.49845221 0.00090223 1.0
Ir Ir28 1 0.50009355 0.99990645 0.99990645 1.0
