Sc4Al17GeIr6
High-Entropy Materials HEAMP-ID: mp-3294885 · Space group: Amm2 (#38)
Basic Information
Formula
Sc4Al17GeIr6
MP-ID
mp-3294885
Elements
4
Sites
28
Density
6.9824
g/cm³
Volume
443.40
ų
Cell a
7.4226
Å
Cell b
7.4226
Å
Cell c
9.2716
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
119.77
°
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 |
|---|---|---|---|
| 13.74 | 6.4429 | 1.5 | (1,0,-1,0) |
| 16.76 | 5.2909 | 1.1 | (1,0,-1,1) |
| 19.15 | 4.6358 | 70.2 | (0,0,0,2) |
| 23.89 | 3.7241 | 42.2 | (1,1,-2,0) |
| 23.98 | 3.7113 | 90.9 | (2,-1,-1,0) |
| 29.35 | 3.0430 | 2.5 | (2,0,-2,1) |
| 30.80 | 2.9033 | 54.6 | (1,1,-2,2) |
| 30.86 | 2.8972 | 100.0 | (2,-1,-1,2) |
| 33.97 | 2.6393 | 1.7 | (2,-2,0,2) |
| 36.87 | 2.4376 | 1.2 | (2,1,-3,0) |
| 37.83 | 2.3783 | 4.4 | (1,1,-2,3) |
| 37.88 | 2.3749 | 13.4 | (2,-1,-1,3) |
| 38.17 | 2.3575 | 1.0 | (2,1,-3,1) |
| 38.27 | 2.3521 | 3.6 | (3,-1,-2,1) |
| 38.85 | 2.3179 | 28.5 | (0,0,0,4) |
| 41.87 | 2.1575 | 2.8 | (2,1,-3,2) |
| 42.01 | 2.1509 | 4.0 | (3,-2,-1,2) |
| 42.07 | 2.1476 | 53.0 | (3,0,-3,0) |
| 42.23 | 2.1402 | 29.1 | (3,-3,0,0) |
| 46.13 | 1.9679 | 22.2 | (1,1,-2,4) |
| 46.17 | 1.9660 | 46.9 | (2,-1,-1,4) |
| 46.61 | 1.9487 | 47.9 | (3,0,-3,2) |
| 46.75 | 1.9432 | 19.9 | (3,-3,0,2) |
| 47.58 | 1.9110 | 2.0 | (3,-1,-2,3) |
Energy Properties
Formation Energy/atom
-0.90847
eV/atom
Energy/atom
-18.33946
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-18.3395
eV/atom
Volume/atom
15.84
ų
c/a Ratio
1.2491
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0016
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
Al · 0.607
Element Family
PostTransition-Noble
Solute Fraction
0.393
Interstitial Fraction
0.000
High-Entropy Alloy Features
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
1.0300
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.5638
J/mol·K
Ω Parameter
0.4629
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
5.964%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2797
smaller = more stable mixing
VEC
4.321
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-26.941
kJ/mol; negative = exothermic mixing
Entropy Norm
0.7430
SS Former
0
Phase Tendency
IM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3294885
Reference Citation
The crystal structure and related material properties of Sc4Al17GeIr6 were obtained from the Materials Project database (MP-ID: mp-3294885, 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_Sc4Al17GeIr6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.42258248
_cell_length_b 7.42258191
_cell_length_c 9.27163823
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.77087644
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc4Al17GeIr6
_chemical_formula_sum 'Sc4 Al17 Ge1 Ir6'
_cell_volume 443.39951822
_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
Sc Sc0 1 0.99315947 0.67827686 0.75000000 1.0
Sc Sc1 1 0.00203545 0.33107940 0.25000000 1.0
Sc Sc2 1 0.67827686 0.99315947 0.75000000 1.0
Sc Sc3 1 0.33107940 0.00203545 0.25000000 1.0
Al Al4 1 0.87771034 0.87771034 0.25000000 1.0
Al Al5 1 0.99791809 0.33699925 0.57438724 1.0
Al Al6 1 0.99979395 0.66570666 0.42436886 1.0
Al Al7 1 0.99979395 0.66570666 0.07563114 1.0
Al Al8 1 0.33699925 0.99791809 0.92561276 1.0
Al Al9 1 0.99791809 0.33699925 0.92561276 1.0
Al Al10 1 0.66570666 0.99979395 0.07563114 1.0
Al Al11 1 0.66570666 0.99979395 0.42436886 1.0
Al Al12 1 0.33699925 0.99791809 0.57438724 1.0
Al Al13 1 0.32945705 0.32945705 0.06687620 1.0
Al Al14 1 0.66340848 0.66340848 0.94315353 1.0
Al Al15 1 0.66340848 0.66340848 0.55684647 1.0
Al Al16 1 0.32945705 0.32945705 0.43312380 1.0
Al Al17 1 0.33641997 0.55800523 0.75000000 1.0
Al Al18 1 0.66263703 0.44998348 0.25000000 1.0
Al Al19 1 0.55800523 0.33641997 0.75000000 1.0
Al Al20 1 0.44998348 0.66263703 0.25000000 1.0
Ge Ge21 1 0.13766421 0.13766421 0.75000000 1.0
Ir Ir22 1 0.66905681 0.32552929 0.49947450 1.0
Ir Ir23 1 0.32552929 0.66905681 0.49947450 1.0
Ir Ir24 1 0.32552929 0.66905681 0.00052550 1.0
Ir Ir25 1 0.66905681 0.32552929 0.00052550 1.0
Ir Ir26 1 0.99864671 0.99864671 0.50301674 1.0
Ir Ir27 1 0.99864671 0.99864671 0.99698326 1.0
