material

Ca2Al2SiO7

ID:

mp-559691

DOI:

10.17188/1270983


Tags: Dicalcium dialuminium silicate trioxide Gehlenite

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.460 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.021 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
2.98 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ca2SiO4 + CaSiO3 + CaAl4O7
Band Gap
4.285 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P421m [113]
Hall
P 4 2ab
Point Group
42m
Crystal System
tetragonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 0 0> <0 0 1> 0.001 294.6
Cu (mp-30) <1 0 0> <0 0 1> 0.001 117.9
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.004 284.5
GaTe (mp-542812) <1 0 0> <1 1 0> 0.008 225.4
Au (mp-81) <1 0 0> <0 0 1> 0.009 294.6
AlN (mp-661) <0 0 1> <1 1 0> 0.012 169.1
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.027 284.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.044 281.8
BN (mp-984) <1 1 0> <1 0 0> 0.046 199.2
Ge (mp-32) <1 0 0> <1 0 0> 0.052 199.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.054 199.2
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.055 169.1
Si (mp-149) <1 1 0> <1 1 0> 0.056 169.1
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.057 56.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.058 294.6
GaN (mp-804) <1 0 1> <1 0 1> 0.059 284.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.060 278.9
GaSe (mp-1943) <1 0 1> <1 0 0> 0.060 278.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.064 199.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.064 169.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.066 199.2
C (mp-48) <0 0 1> <1 0 0> 0.068 199.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.073 294.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.076 225.4
SiC (mp-7631) <1 0 0> <1 0 1> 0.084 142.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.088 235.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.091 358.6
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.112 81.5
SiC (mp-11714) <0 0 1> <1 0 0> 0.113 318.8
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.114 213.4
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.118 318.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.119 159.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.120 58.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.121 169.1
CdSe (mp-2691) <1 1 0> <1 1 1> 0.122 163.1
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.125 284.5
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.125 278.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.126 294.6
Si (mp-149) <1 0 0> <0 0 1> 0.128 58.9
GaSb (mp-1156) <1 1 0> <1 1 1> 0.128 163.1
SiC (mp-11714) <1 0 1> <1 0 0> 0.129 159.4
C (mp-66) <1 1 0> <1 1 1> 0.130 163.1
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.133 278.9
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.135 56.4
Cu (mp-30) <1 1 0> <1 1 0> 0.140 56.4
PbSe (mp-2201) <1 1 0> <1 1 1> 0.142 163.1
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.142 163.1
InAs (mp-20305) <1 1 0> <1 1 1> 0.150 163.1
Ni (mp-23) <1 1 1> <1 0 0> 0.155 358.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.156 159.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 52 52 0 0 0
52 200 84 0 0 0
52 84 200 0 0 0
0 0 0 75 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
7.1 -1.3 -1.3 0 0 0
-1.3 6.3 -2.3 0 0 0
-1.3 -2.3 6.3 0 0 0
0 0 0 13.3 0 0
0 0 0 0 26.5 0
0 0 0 0 0 26.5
Shear Modulus GV
55 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
101 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
0.47
Poisson's Ratio
0.28

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Nd2Be2SiO7 (mp-9077) 0.4291 0.000 4
Ca2BeSi2O7 (mp-6208) 0.3444 0.000 4
Sr2CuGe2O7 (mp-17265) 0.4839 0.055 4
Y2Be2SiO7 (mp-6655) 0.3622 0.000 4
Ho2Be2SiO7 (mp-7013) 0.3486 0.000 4
Dy2(SeO4)3 (mp-769213) 0.7062 0.080 3
P2Pb3O8 (mp-505799) 0.7268 0.000 3
SrGeO3 (mp-554869) 0.7063 0.002 3
Ho2(SeO4)3 (mp-772610) 0.6950 0.087 3
Y2(SeO4)3 (mp-769207) 0.7010 0.079 3
SrMgCu(PO4)2 (mvc-2684) 0.6796 0.039 5
Ba6CdAg2(SnS4)4 (mp-532680) 0.7332 0.000 5
Li2Ca3Be3Si3(O6F)2 (mp-560036) 0.7095 0.000 6
NaCaBeSi2O6F (mp-560721) 0.6100 0.000 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
9
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Al Si O
Final Energy/Atom
-7.3389 eV
Corrected Energy
-185.9663 eV
-185.9663 eV = -176.1343 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24588

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)