Basic Information
Formula
Mg5Si12Ir19
MP-ID
mp-3293401
Elements
3
Sites
36
Density
12.5552
g/cm³
Volume
543.67
ų
Cell a
12.6375
Å
Cell b
12.6375
Å
Cell c
3.9309
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P-62m
Point Group
-6m2
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
Yes
Packing Fraction
0.7405
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 |
|---|---|---|---|
| 8.08 | 10.9444 | 8.8 | (1,0,-1,0) |
| 14.02 | 6.3187 | 10.5 | (1,-2,1,0) |
| 14.02 | 6.3187 | 21.1 | (2,-1,-1,0) |
| 16.20 | 5.4722 | 3.4 | (2,0,-2,0) |
| 21.48 | 4.1366 | 28.1 | (3,-1,-2,0) |
| 24.06 | 3.6995 | 4.3 | (1,0,-1,1) |
| 26.71 | 3.3377 | 1.5 | (2,-1,-1,1) |
| 28.25 | 3.1594 | 19.6 | (4,-2,-2,0) |
| 29.43 | 3.0354 | 3.8 | (4,-1,-3,0) |
| 31.39 | 2.8495 | 38.5 | (3,-1,-2,1) |
| 35.76 | 2.5108 | 2.1 | (5,-2,-3,0) |
| 36.49 | 2.4626 | 100.0 | (4,-2,-2,1) |
| 37.43 | 2.4025 | 10.4 | (3,-4,1,1) |
| 37.43 | 2.4025 | 10.4 | (4,-1,-3,1) |
| 37.66 | 2.3883 | 3.3 | (5,-1,-4,0) |
| 41.24 | 2.1889 | 3.4 | (5,-5,0,0) |
| 41.24 | 2.1889 | 1.7 | (5,0,-5,0) |
| 42.94 | 2.1062 | 1.4 | (3,-6,3,0) |
| 42.94 | 2.1062 | 2.7 | (6,-3,-3,0) |
| 43.77 | 2.0683 | 5.4 | (6,-2,-4,0) |
| 44.38 | 2.0411 | 2.2 | (1,-5,4,1) |
| 44.38 | 2.0411 | 11.1 | (5,-1,-4,1) |
| 46.18 | 1.9657 | 7.5 | (5,-6,1,0) |
| 46.18 | 1.9657 | 7.5 | (6,-1,-5,0) |
Energy Properties
Formation Energy/atom
-0.70627
eV/atom
Energy/atom
-31.84403
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-31.8440
eV/atom
Volume/atom
15.10
ų
c/a Ratio
0.3111
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0030
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ir · 0.528
Element Family
5d-TM
Solute Fraction
0.472
Interstitial Fraction
0.333
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9777
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.1284
J/mol·K
Ω Parameter
0.7230
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
10.400%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.3000
smaller = more stable mixing
VEC
6.361
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-24.016
kJ/mol; negative = exothermic mixing
Entropy Norm
0.8899
SS Former
0
Phase Tendency
AM
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3293401
Reference Citation
The crystal structure and related material properties of Mg5Si12Ir19 were obtained from the Materials Project database (MP-ID: mp-3293401, 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
Loading 3D structure…
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Raw CIF Data
# generated using pymatgen
data_Mg5Si12Ir19
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 12.63744870
_cell_length_b 12.63745006
_cell_length_c 3.93086295
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00000155
_symmetry_Int_Tables_number 1
_chemical_formula_structural Mg5Si12Ir19
_chemical_formula_sum 'Mg5 Si12 Ir19'
_cell_volume 543.67252409
_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
Mg Mg0 1 0.00000000 0.82509240 0.50000000 1.0
Mg Mg1 1 0.17490760 0.17490760 0.50000000 1.0
Mg Mg2 1 0.82509240 0.00000000 0.50000000 1.0
Mg Mg3 1 0.33333300 0.66666700 0.00000000 1.0
Mg Mg4 1 0.66666700 0.33333300 0.00000000 1.0
Si Si5 1 0.00000000 0.17944948 0.00000000 1.0
Si Si6 1 0.82055052 0.82055052 0.00000000 1.0
Si Si7 1 0.17944948 0.00000000 0.00000000 1.0
Si Si8 1 0.52061930 0.68758703 0.50000000 1.0
Si Si9 1 0.31241297 0.83303227 0.50000000 1.0
Si Si10 1 0.16696773 0.47938070 0.50000000 1.0
Si Si11 1 0.47938070 0.16696773 0.50000000 1.0
Si Si12 1 0.68758703 0.52061930 0.50000000 1.0
Si Si13 1 0.83303227 0.31241297 0.50000000 1.0
Si Si14 1 0.00000000 0.63212971 0.00000000 1.0
Si Si15 1 0.36787029 0.36787029 0.00000000 1.0
Si Si16 1 0.63212971 0.00000000 0.00000000 1.0
Ir Ir17 1 0.00000000 0.27866105 0.50000000 1.0
Ir Ir18 1 0.72133895 0.72133895 0.50000000 1.0
Ir Ir19 1 0.27866105 0.00000000 0.50000000 1.0
Ir Ir20 1 0.62394983 0.80873106 0.00000000 1.0
Ir Ir21 1 0.19126894 0.81521877 0.00000000 1.0
Ir Ir22 1 0.18478123 0.37605017 0.00000000 1.0
Ir Ir23 1 0.37605017 0.18478123 0.00000000 1.0
Ir Ir24 1 0.80873106 0.62394983 0.00000000 1.0
Ir Ir25 1 0.81521877 0.19126894 0.00000000 1.0
Ir Ir26 1 0.51005118 0.87106857 0.50000000 1.0
Ir Ir27 1 0.12893143 0.63898361 0.50000000 1.0
Ir Ir28 1 0.36101639 0.48994882 0.50000000 1.0
Ir Ir29 1 0.48994882 0.36101639 0.50000000 1.0
Ir Ir30 1 0.87106857 0.51005118 0.50000000 1.0
Ir Ir31 1 0.63898361 0.12893143 0.50000000 1.0
Ir Ir32 1 0.00000000 0.00000000 0.00000000 1.0
Ir Ir33 1 0.00000000 0.44677650 0.00000000 1.0
Ir Ir34 1 0.55322350 0.55322350 0.00000000 1.0
Ir Ir35 1 0.44677650 0.00000000 0.00000000 1.0
