Basic Information
Formula
ScAl3
MP-ID
mp-999204
Elements
2
Sites
4
Density
2.9166
g/cm³
Volume
71.68
ų
Cell a
5.2600
Å
Cell b
5.2600
Å
Cell c
5.2600
Å
α Angle
135.00
°
β Angle
135.00
°
γ Angle
65.53
°
Space Group
I4/mmm
Point Group
4/mmm
Crystal System
Tetragonal
Bravais Lattice
tI
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 14)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 20.07 | 4.4232 | 2.6 | (1,1,-1) |
| 24.29 | 3.6641 | 6.6 | (1,0,-1) |
| 31.43 | 2.8465 | 1.7 | (1,-1,0) |
| 37.58 | 2.3937 | 100.0 | (2,0,-1) |
| 37.82 | 2.3789 | 1.9 | (2,1,-2) |
| 40.80 | 2.2116 | 19.6 | (2,2,-2) |
| 45.04 | 2.0128 | 29.0 | (1,-1,1) |
| 51.82 | 1.7641 | 1.3 | (2,-1,-1) |
| 62.38 | 1.4886 | 21.1 | (3,1,-3) |
| 65.59 | 1.4233 | 9.0 | (2,-2,0) |
| 72.15 | 1.3092 | 13.5 | (3,3,-4) |
| 78.13 | 1.2234 | 21.4 | (3,-1,-2) |
| 80.20 | 1.1968 | 9.9 | (4,0,-2) |
| 88.40 | 1.1058 | 1.9 | (4,4,-4) |
Energy Properties
Formation Energy/atom
-0.38594
eV/atom
Energy/atom
-8.28464
eV/atom
Energy above Hull
0.0932
eV/atom
Uncorrected Energy
-4.7540
eV/atom
Volume/atom
17.92
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Non-metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-999204
Reference Citation
The crystal structure and related material properties of ScAl3 were obtained from the Materials Project database (MP-ID: mp-999204, 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_ScAl3
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 5.25997626
_cell_length_b 5.25997626
_cell_length_c 5.25997626
_cell_angle_alpha 135.00261201
_cell_angle_beta 135.00261201
_cell_angle_gamma 65.52614104
_symmetry_Int_Tables_number 1
_chemical_formula_structural ScAl3
_chemical_formula_sum 'Sc1 Al3'
_cell_volume 71.67954921
_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 0.00000000 0.00000000 0.00000000 1.0
Al Al1 1 0.75000000 0.25000000 0.50000000 1.0
Al Al2 1 0.25000000 0.75000000 0.50000000 1.0
Al Al3 1 0.50000000 0.50000000 0.00000000 1.0
