Basic Information
Formula
Sc2Al
MP-ID
mp-11220
Elements
2
Sites
6
Density
3.0393
g/cm³
Volume
127.73
ų
Cell a
4.8926
Å
Cell b
4.8926
Å
Cell c
6.1614
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3/mmc
Point Group
6/mmm
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 |
|---|---|---|---|
| 20.97 | 4.2371 | 1.3 | (1,-1,0,0) |
| 20.97 | 4.2371 | 2.6 | (1,0,-1,0) |
| 25.51 | 3.4913 | 14.2 | (1,0,-1,1) |
| 28.98 | 3.0807 | 5.2 | (0,0,0,2) |
| 36.05 | 2.4917 | 100.0 | (1,0,-1,2) |
| 36.05 | 2.4917 | 50.0 | (0,1,-1,2) |
| 36.74 | 2.4463 | 49.4 | (2,-1,-1,0) |
| 36.74 | 2.4463 | 49.4 | (1,-2,1,0) |
| 36.74 | 2.4463 | 49.4 | (1,1,-2,0) |
| 45.26 | 2.0034 | 1.7 | (2,0,-2,1) |
| 47.46 | 1.9158 | 2.5 | (2,-1,-1,2) |
| 47.46 | 1.9158 | 5.0 | (1,1,-2,2) |
| 49.31 | 1.8481 | 1.9 | (1,0,-1,3) |
| 52.42 | 1.7456 | 31.1 | (2,0,-2,2) |
| 52.42 | 1.7456 | 15.5 | (0,2,-2,2) |
| 60.06 | 1.5404 | 10.5 | (0,0,0,4) |
| 65.71 | 1.4210 | 14.9 | (3,-1,-2,2) |
| 65.71 | 1.4210 | 7.4 | (2,-3,1,2) |
| 65.71 | 1.4210 | 22.3 | (2,1,-3,2) |
| 66.16 | 1.4124 | 7.7 | (3,-3,0,0) |
| 66.16 | 1.4124 | 7.7 | (3,0,-3,0) |
| 66.16 | 1.4124 | 7.7 | (0,3,-3,0) |
| 72.52 | 1.3035 | 22.9 | (2,-1,-1,4) |
| 72.52 | 1.3035 | 11.5 | (1,1,-2,4) |
Energy Properties
Formation Energy/atom
-0.36639
eV/atom
Energy/atom
-10.20942
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-10.2094
eV/atom
Volume/atom
21.29
ų
c/a Ratio
1.2593
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0177
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000140
μB/ų
Elastic Properties
KVRH
70.371
GPa
GVRH
45.946
GPa
Young's Modulus E
113.201
GPa
Poisson Ratio ν
0.232
Pugh Ratio K/G
1.532
Vickers Hardness Est.
8.398
GPa
Ductility
Ductile
Anisotropy
0.145
Lame λ
39.740
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Sc · 0.667
Element Family
3d-TM
Solute Fraction
0.333
Interstitial Fraction
0.000
Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
0.1450
Homogeneous Poisson ν
0.2320
Debye Temperature
462.6
K
Sound Velocity
4,307.5
m/s
Homogeneity
0.2320
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-11220
Reference Citation
The crystal structure and related material properties of Sc2Al were obtained from the Materials Project database (MP-ID: mp-11220, 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_Sc2Al
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 4.89261207
_cell_length_b 4.89261073
_cell_length_c 6.16142057
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 120.00001613
_symmetry_Int_Tables_number 1
_chemical_formula_structural Sc2Al
_chemical_formula_sum 'Sc4 Al2'
_cell_volume 127.72998499
_cell_formula_units_Z 2
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 0.00000000 0.00000000 0.00000100 1.0
Sc Sc1 1 0.00000000 0.00000000 0.49999900 1.0
Sc Sc2 1 0.33333300 0.66666700 0.74996332 1.0
Sc Sc3 1 0.66666700 0.33333300 0.25003668 1.0
Al Al4 1 0.33333300 0.66666700 0.24999578 1.0
Al Al5 1 0.66666700 0.33333300 0.75000422 1.0
