Basic Information
Formula
Ca3Al2O6
MP-ID
mp-640266
Elements
3
Sites
33
Density
2.9856
g/cm³
Volume
450.83
ų
Cell a
7.6678
Å
Cell b
7.6678
Å
Cell c
7.6678
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
Pm-3m
Point Group
m-3m
Crystal System
Cubic
Bravais Lattice
cP
Stability
No
Packing Fraction
0.5236
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 |
|---|---|---|---|
| 11.54 | 7.6678 | 63.0 | (1,0,0) |
| 16.35 | 5.4220 | 5.0 | (1,1,0) |
| 20.06 | 4.4270 | 1.8 | (1,1,1) |
| 25.98 | 3.4292 | 49.0 | (2,1,0) |
| 33.04 | 2.7110 | 100.0 | (2,2,0) |
| 35.11 | 2.5559 | 15.3 | (3,0,0) |
| 37.08 | 2.4248 | 11.5 | (3,1,0) |
| 38.96 | 2.3119 | 3.5 | (3,1,1) |
| 40.76 | 2.2135 | 24.6 | (2,2,2) |
| 42.51 | 2.1267 | 27.0 | (3,2,0) |
| 44.20 | 2.0493 | 8.3 | (3,2,1) |
| 47.43 | 1.9170 | 54.1 | (4,0,0) |
| 48.98 | 1.8597 | 32.2 | (3,2,2) |
| 50.50 | 1.8073 | 5.2 | (3,3,0) |
| 53.44 | 1.7146 | 8.3 | (4,2,0) |
| 54.87 | 1.6733 | 5.1 | (4,2,1) |
| 56.27 | 1.6348 | 4.0 | (3,3,2) |
| 59.02 | 1.5652 | 15.4 | (4,2,2) |
| 60.36 | 1.5336 | 7.1 | (4,3,0) |
| 61.68 | 1.5038 | 2.2 | (4,3,1) |
| 62.99 | 1.4757 | 2.2 | (3,3,3) |
| 65.56 | 1.4239 | 25.1 | (4,3,2) |
| 66.83 | 1.3999 | 2.1 | (5,2,1) |
| 69.32 | 1.3555 | 20.8 | (4,4,0) |
Energy Properties
Formation Energy/atom
-2.86113
eV/atom
Energy/atom
-6.78801
eV/atom
Energy above Hull
0.5498
eV/atom
Uncorrected Energy
-6.4133
eV/atom
Volume/atom
13.66
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
0.0043
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų
Elastic Properties
KVRH
64.785
GPa
GVRH
42.746
GPa
Young's Modulus E
105.118
GPa
Poisson Ratio ν
0.230
Pugh Ratio K/G
1.516
Vickers Hardness Est.
-
GPa
Ductility
Ductile
Anisotropy
0.001
Lame λ
36.288
GPa
Feature Analysis
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.545
Element Family
Metalloid-Nonmetal
Solute Fraction
0.455
Interstitial Fraction
0.000
Composite Radar (normalized)
Element-Class Share
Mix Entropy ΔS/R
0.9949
HEA criterion (>1.0 = high entropy)
Mix Entropy ΔS
8.2718
J/mol·K
Ω Parameter
1.0503
Ω > 1.1 favors solid solution
Atomic Size Mismatch δr
53.502%
δr < 6.6% favors single-phase solid solution
Electronegativity Diff Δχ
1.1119
smaller = more stable mixing
VEC
3.273
valence electron concentration, affects phase stability
Mix Enthalpy ΔH_mix
-3.967
kJ/mol; negative = exothermic mixing
Entropy Norm
0.9056
SS Former
0
Phase Tendency
IM
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-640266
Reference Citation
The crystal structure and related material properties of Ca3Al2O6 were obtained from the Materials Project database (MP-ID: mp-640266, 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_Ca3Al2O6
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 7.66780700
_cell_length_b 7.66780700
_cell_length_c 7.66780700
_cell_angle_alpha 90.00000000
_cell_angle_beta 90.00000000
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural Ca3Al2O6
_chemical_formula_sum 'Ca9 Al6 O18'
_cell_volume 450.83073832
_cell_formula_units_Z 3
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
Ca Ca0 1 0.79223900 0.79223900 0.20776100 1.0
Ca Ca1 1 0.20776100 0.20776100 0.79223900 1.0
Ca Ca2 1 0.79223900 0.79223900 0.79223900 1.0
Ca Ca3 1 0.79223900 0.20776100 0.20776100 1.0
Ca Ca4 1 0.50000000 0.50000000 0.50000000 1.0
Ca Ca5 1 0.79223900 0.20776100 0.79223900 1.0
Ca Ca6 1 0.20776100 0.79223900 0.79223900 1.0
Ca Ca7 1 0.20776100 0.79223900 0.20776100 1.0
Ca Ca8 1 0.20776100 0.20776100 0.20776100 1.0
Al Al9 1 0.50000000 0.00000000 0.00000000 1.0
Al Al10 1 0.00000000 0.50000000 0.00000000 1.0
Al Al11 1 0.50000000 0.50000000 0.00000000 1.0
Al Al12 1 0.00000000 0.00000000 0.50000000 1.0
Al Al13 1 0.00000000 0.50000000 0.50000000 1.0
Al Al14 1 0.50000000 0.00000000 0.50000000 1.0
O O15 1 0.00000000 0.00000000 0.73325200 1.0
O O16 1 0.00000000 0.26674800 0.00000000 1.0
O O17 1 0.00000000 0.50000000 0.73729500 1.0
O O18 1 0.50000000 0.73729500 0.00000000 1.0
O O19 1 0.26270500 0.00000000 0.50000000 1.0
O O20 1 0.73729500 0.00000000 0.50000000 1.0
O O21 1 0.73325200 0.00000000 0.00000000 1.0
O O22 1 0.00000000 0.00000000 0.26674800 1.0
O O23 1 0.00000000 0.50000000 0.26270500 1.0
O O24 1 0.50000000 0.26270500 0.00000000 1.0
O O25 1 0.00000000 0.73729500 0.50000000 1.0
O O26 1 0.50000000 0.00000000 0.73729500 1.0
O O27 1 0.26270500 0.50000000 0.00000000 1.0
O O28 1 0.26674800 0.00000000 0.00000000 1.0
O O29 1 0.00000000 0.73325200 0.00000000 1.0
O O30 1 0.00000000 0.26270500 0.50000000 1.0
O O31 1 0.73729500 0.50000000 0.00000000 1.0
O O32 1 0.50000000 0.00000000 0.26270500 1.0
