Basic Information
Formula
Al4SiC4
MP-ID
mp-1106244
Elements
3
Sites
18
Density
2.9063
g/cm³
Volume
210.32
ų
Cell a
3.3258
Å
Cell b
3.3258
Å
Cell c
21.9559
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
120.00
°
Space Group
P6_3mc
Point Group
6mm
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 |
|---|---|---|---|
| 8.05 | 10.9779 | 3.1 | (0,0,0,2) |
| 16.15 | 5.4890 | 5.2 | (0,0,0,4) |
| 24.32 | 3.6593 | 2.6 | (0,0,0,6) |
| 31.05 | 2.8803 | 8.2 | (1,0,-1,0) |
| 31.05 | 2.8803 | 4.1 | (1,-1,0,0) |
| 31.32 | 2.8558 | 77.3 | (1,0,-1,1) |
| 31.32 | 2.8558 | 38.7 | (1,-1,0,1) |
| 32.13 | 2.7860 | 33.4 | (1,0,-1,2) |
| 32.63 | 2.7445 | 4.1 | (0,0,0,8) |
| 33.43 | 2.6802 | 26.0 | (1,0,-1,3) |
| 35.19 | 2.5505 | 26.4 | (1,0,-1,4) |
| 37.34 | 2.4084 | 82.0 | (1,0,-1,5) |
| 39.83 | 2.2633 | 100.0 | (1,0,-1,6) |
| 41.11 | 2.1956 | 63.0 | (0,0,0,10) |
| 42.62 | 2.1215 | 1.9 | (1,0,-1,7) |
| 45.66 | 1.9869 | 5.0 | (1,0,-1,8) |
| 48.93 | 1.8616 | 33.3 | (1,0,-1,9) |
| 49.84 | 1.8297 | 1.3 | (0,0,0,12) |
| 55.24 | 1.6629 | 39.0 | (1,1,-2,0) |
| 55.24 | 1.6629 | 78.1 | (2,-1,-1,0) |
| 56.06 | 1.6406 | 7.2 | (1,0,-1,11) |
| 59.89 | 1.5444 | 32.7 | (1,0,-1,12) |
| 63.90 | 1.4569 | 5.7 | (1,0,-1,13) |
| 64.89 | 1.4370 | 11.5 | (2,0,-2,1) |
Energy Properties
Formation Energy/atom
-0.02964
eV/atom
Energy/atom
-8.41754
eV/atom
Energy above Hull
0.2237
eV/atom
Uncorrected Energy
-6.2618
eV/atom
Volume/atom
11.68
ų
c/a Ratio
6.6016
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
No
Total Mag. Moment
0.0014
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
Al · 0.444
Element Family
N/A
Solute Fraction
0.556
Interstitial Fraction
0.556
ROM Blended-Feature Radar
Rating & Classification
Tier
B
Score
0.530
Family
Al-rich Multi-Component
Matrix Element
Al · 0.444
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-1106244
Reference Citation
The crystal structure and related material properties of Al4SiC4 were obtained from the Materials Project database (MP-ID: mp-1106244, 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_Al4SiC4
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.32584366
_cell_length_b 3.32584366
_cell_length_c 21.95585700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 119.99999323
_symmetry_Int_Tables_number 1
_chemical_formula_structural Al4SiC4
_chemical_formula_sum 'Al8 Si2 C8'
_cell_volume 210.32200594
_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
Al Al0 1 0.33333300 0.66666700 0.44857800 1.0
Al Al1 1 0.66666700 0.33333300 0.94857800 1.0
Al Al2 1 0.00000000 0.00000000 0.34223000 1.0
Al Al3 1 0.00000000 0.00000000 0.84223000 1.0
Al Al4 1 0.33333300 0.66666700 0.25393200 1.0
Al Al5 1 0.66666700 0.33333300 0.75393200 1.0
Al Al6 1 0.00000000 0.00000000 0.15464900 1.0
Al Al7 1 0.00000000 0.00000000 0.65464900 1.0
Si Si8 1 0.33333300 0.66666700 0.04700300 1.0
Si Si9 1 0.66666700 0.33333300 0.54700300 1.0
C C10 1 0.33333300 0.66666700 0.36322800 1.0
C C11 1 0.66666700 0.33333300 0.86322800 1.0
C C12 1 0.00000000 0.00000000 0.50363500 1.0
C C13 1 0.00000000 0.00000000 0.00363500 1.0
C C14 1 0.00000000 0.00000000 0.24690200 1.0
C C15 1 0.00000000 0.00000000 0.74690200 1.0
C C16 1 0.33333300 0.66666700 0.12684200 1.0
C C17 1 0.66666700 0.33333300 0.62684200 1.0
