Basic Information
Formula
SrAl9Ni2
MP-ID
mp-1103130
Elements
3
Sites
12
Density
3.4231
g/cm³
Volume
217.25
ų
Cell a
3.9551
Å
Cell b
7.9641
Å
Cell c
7.9641
Å
α Angle
120.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P6/mmm
Point Group
6/mmm
Crystal System
Hexagonal
Bravais Lattice
hP
Stability
No
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 |
|---|---|---|---|
| 12.84 | 6.8971 | 10.8 | (0,1,-1,0) |
| 22.33 | 3.9820 | 88.2 | (0,1,-1,1) |
| 22.48 | 3.9551 | 17.3 | (1,0,-1,0) |
| 25.84 | 3.4486 | 3.1 | (0,2,-2,0) |
| 25.97 | 3.4310 | 1.4 | (1,1,-2,0) |
| 31.89 | 2.8062 | 100.0 | (1,1,-2,1) |
| 34.40 | 2.6069 | 15.4 | (0,2,-2,1) |
| 34.51 | 2.5993 | 53.1 | (1,2,-3,0) |
| 39.18 | 2.2990 | 5.6 | (0,3,-3,0) |
| 39.18 | 2.2990 | 2.8 | (0,3,-3,-3) |
| 41.49 | 2.1766 | 21.1 | (1,2,-3,1) |
| 45.56 | 1.9910 | 47.1 | (0,2,-2,2) |
| 45.64 | 1.9876 | 60.9 | (1,3,-4,0) |
| 45.89 | 1.9776 | 29.1 | (2,0,-2,0) |
| 47.53 | 1.9129 | 2.3 | (0,3,-3,1) |
| 51.38 | 1.7784 | 40.3 | (1,2,-3,2) |
| 51.60 | 1.7712 | 5.9 | (2,1,-3,1) |
| 51.60 | 1.7712 | 11.8 | (2,2,-4,-1) |
| 53.12 | 1.7243 | 6.2 | (0,4,-4,0) |
| 53.19 | 1.7221 | 2.6 | (1,3,-4,1) |
| 58.59 | 1.5755 | 6.7 | (2,1,-3,2) |
| 61.62 | 1.5051 | 4.1 | (0,4,-4,1) |
| 61.62 | 1.5051 | 8.2 | (0,5,-5,-1) |
| 61.89 | 1.4992 | 4.0 | (2,3,-5,0) |
Energy Properties
Formation Energy/atom
-0.37234
eV/atom
Energy/atom
-8.68051
eV/atom
Energy above Hull
0.0110
eV/atom
Uncorrected Energy
-4.2643
eV/atom
Volume/atom
18.10
ų
c/a Ratio
2.0136
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0000
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Al · 0.750
Element Family
PostTransition-Noble
Solute Fraction
0.250
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.7215
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
5.9982
J/mol·K
Ω Parameter
0.5865
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
12.534%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
0.2264
smaller = more stable mixing
VEC
4.083
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-11.000
kJ/mol; negative = exothermic mixing
Entropy Norm
0.6567
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1103130
Reference Citation
The crystal structure and related material properties of SrAl9Ni2 were obtained from the Materials Project database (MP-ID: mp-1103130, 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_SrAl9Ni2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.95509500
_cell_length_b 7.96408754
_cell_length_c 7.96408754
_cell_angle_alpha 119.99999622
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrAl9Ni2
_chemical_formula_sum 'Sr1 Al9 Ni2'
_cell_volume 217.24991663
_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
Sr Sr0 1 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.00000000 0.50000000 0.50000000 1.0
Al Al2 1 0.00000000 0.00000000 0.50000000 1.0
Al Al3 1 0.00000000 0.50000000 0.00000000 1.0
Al Al4 1 0.50000000 0.78717500 0.21282500 1.0
Al Al5 1 0.50000000 0.42564900 0.21282500 1.0
Al Al6 1 0.50000000 0.78717500 0.57435100 1.0
Al Al7 1 0.50000000 0.21282500 0.78717500 1.0
Al Al8 1 0.50000000 0.21282500 0.42564900 1.0
Al Al9 1 0.50000000 0.57435100 0.78717500 1.0
Ni Ni10 1 0.00000000 0.66666700 0.33333300 1.0
Ni Ni11 1 0.00000000 0.33333300 0.66666700 1.0
