Basic Information
Formula
SrCa4Al9
MP-ID
mp-3295788
Elements
3
Sites
14
Density
2.5363
g/cm³
Volume
321.31
ų
Cell a
11.9632
Å
Cell b
11.9632
Å
Cell c
11.9632
Å
α Angle
27.46
°
β Angle
27.46
°
γ Angle
27.46
°
Space Group
R-3m
Point Group
-3m
Crystal System
Trigonal
Bravais Lattice
hR
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 |
|---|---|---|---|
| 15.40 | 5.7526 | 1.3 | (2,2,2) |
| 18.22 | 4.8687 | 6.8 | (1,0,0) |
| 18.76 | 4.7296 | 4.1 | (1,1,0) |
| 20.79 | 4.2727 | 4.0 | (1,1,2) |
| 20.79 | 4.2727 | 8.0 | (2,1,1) |
| 22.19 | 4.0054 | 13.3 | (2,2,1) |
| 25.58 | 3.4820 | 10.8 | (2,2,3) |
| 25.58 | 3.4820 | 21.7 | (3,2,2) |
| 27.50 | 3.2433 | 5.4 | (3,3,2) |
| 31.09 | 2.8763 | 2.1 | (4,4,4) |
| 31.51 | 2.8393 | 69.2 | (1,0,-1) |
| 31.51 | 2.8393 | 34.6 | (1,-1,0) |
| 31.67 | 2.8252 | 19.1 | (3,3,4) |
| 31.67 | 2.8252 | 38.1 | (4,3,3) |
| 32.48 | 2.7566 | 11.2 | (2,1,0) |
| 32.48 | 2.7566 | 5.6 | (2,0,1) |
| 33.89 | 2.6452 | 100.0 | (4,4,3) |
| 35.25 | 2.5461 | 49.1 | (3,2,1) |
| 35.25 | 2.5461 | 24.6 | (3,1,2) |
| 36.64 | 2.4527 | 2.9 | (1,1,-1) |
| 36.92 | 2.4344 | 8.5 | (0,0,2) |
| 36.92 | 2.4344 | 17.1 | (2,0,0) |
| 38.05 | 2.3648 | 16.5 | (2,2,0) |
| 38.05 | 2.3648 | 33.1 | (2,0,2) |
Energy Properties
Formation Energy/atom
-0.34233
eV/atom
Energy/atom
-7.76288
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-7.7629
eV/atom
Volume/atom
22.95
ų
c/a Ratio
1.0000
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0002
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 · 0.643
Element Family
N/A
Solute Fraction
0.357
Interstitial Fraction
0.000
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.778
Family
Al-based Alloy
Matrix Element
Al · 0.643
Related Tasks
Related computation task IDs (1)
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-3295788
Reference Citation
The crystal structure and related material properties of SrCa4Al9 were obtained from the Materials Project database (MP-ID: mp-3295788, 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_SrCa4Al9
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 11.96318047
_cell_length_b 11.96318032
_cell_length_c 11.96318147
_cell_angle_alpha 27.45920393
_cell_angle_beta 27.45920384
_cell_angle_gamma 27.45919862
_symmetry_Int_Tables_number 1
_chemical_formula_structural SrCa4Al9
_chemical_formula_sum 'Sr1 Ca4 Al9'
_cell_volume 321.30568705
_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 0.50000000 0.50000000 0.50000000 1.0
Ca Ca1 1 0.21846271 0.21846271 0.21846271 1.0
Ca Ca2 1 0.78153729 0.78153729 0.78153729 1.0
Ca Ca3 1 0.31710529 0.31710529 0.31710529 1.0
Ca Ca4 1 0.68289471 0.68289471 0.68289471 1.0
Al Al5 1 0.00000000 0.00000000 0.00000000 1.0
Al Al6 1 0.12653619 0.12653619 0.12653619 1.0
Al Al7 1 0.87346381 0.87346381 0.87346381 1.0
Al Al8 1 0.72478019 0.23623627 0.23623627 1.0
Al Al9 1 0.23623627 0.23623627 0.72478019 1.0
Al Al10 1 0.23623627 0.72478019 0.23623627 1.0
Al Al11 1 0.76376373 0.27521981 0.76376373 1.0
Al Al12 1 0.27521981 0.76376373 0.76376373 1.0
Al Al13 1 0.76376373 0.76376373 0.27521981 1.0
