material

Ca3Ti2O7

ID:

mp-4163

DOI:

10.17188/1207908


Tags: Tricalcium dititanate High pressure experimental phase Tricalcium dititanium oxide

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
-3.523 eV

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

Energy Above Hull / Atom
0.003 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
3.70 g/cm3

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

Decomposes To
CaTiO3 + CaO
Band Gap
2.521 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
Cmc21 [36]
Hall
C 2c 2
Point Group
mm2
Crystal System
orthorhombic

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]
Si (mp-149) <1 1 0> <0 1 0> 0.003 211.8
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.004 211.8
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.010 221.2
GaN (mp-804) <1 1 1> <0 0 1> 0.013 212.8
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.024 106.4
C (mp-48) <0 0 1> <0 1 0> 0.034 211.8
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.035 211.8
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.041 110.6
GaP (mp-2490) <1 0 0> <0 1 0> 0.049 30.3
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.049 221.2
Mg (mp-153) <1 1 1> <0 0 1> 0.056 212.8
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.062 90.8
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.064 110.6
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.066 154.5
LiF (mp-1138) <1 0 0> <0 1 0> 0.066 151.3
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.068 30.3
GaN (mp-804) <1 0 0> <0 1 0> 0.082 272.3
GaP (mp-2490) <1 1 0> <0 1 0> 0.084 211.8
BN (mp-984) <1 0 0> <0 1 0> 0.087 272.3
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.087 221.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.091 106.4
Si (mp-149) <1 0 0> <0 1 0> 0.097 30.3
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.098 154.5
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.100 151.3
Si (mp-149) <1 1 1> <1 1 1> 0.102 154.5
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.102 30.3
C (mp-48) <1 0 0> <0 1 0> 0.105 272.3
ZnO (mp-2133) <1 0 1> <0 1 0> 0.105 332.8
C (mp-48) <1 1 0> <0 1 0> 0.109 302.5
InAs (mp-20305) <1 0 0> <0 1 0> 0.112 151.3
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.123 60.5
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.125 151.3
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.134 106.4
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.137 211.8
Mg (mp-153) <0 0 1> <0 1 0> 0.139 211.8
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.142 272.3
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.147 121.0
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.147 363.0
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.150 151.3
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.152 121.0
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.152 30.3
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.162 151.3
SiC (mp-8062) <1 0 0> <0 1 0> 0.166 151.3
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.167 106.4
TiO2 (mp-2657) <1 0 1> <0 1 0> 0.176 151.3
AlN (mp-661) <0 0 1> <0 1 0> 0.179 151.3
AlN (mp-661) <1 1 0> <0 1 1> 0.184 110.6
TiO2 (mp-390) <1 1 0> <0 0 1> 0.192 106.4
WS2 (mp-224) <0 0 1> <0 0 1> 0.204 106.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.204 106.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
178 102 70 0 0 0
102 238 110 0 0 0
70 110 213 0 0 0
0 0 0 83 0 0
0 0 0 0 56 0
0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
7.7 -2.8 -1.1 0 0 0
-2.8 6.6 -2.5 0 0 0
-1.1 -2.5 6.3 0 0 0
0 0 0 12.1 0 0
0 0 0 0 17.9 0
0 0 0 0 0 12.2
Shear Modulus GV
67 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
130 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoMgV2O6 (mvc-10206) 0.3803 0.061 4
HoZn(FeO3)2 (mvc-10267) 0.3747 0.094 4
HoMn2ZnO6 (mvc-10215) 0.3965 0.108 4
CaHoV2O6 (mvc-10337) 0.3917 0.000 4
PrMgV2O6 (mvc-9384) 0.3841 0.081 4
Pb3O4 (mp-636813) 0.5439 0.037 2
Ti3O5 (mp-556480) 0.6627 0.010 2
Sr4N3 (mp-685023) 0.6720 0.232 2
Cr5S8 (mp-849084) 0.6556 0.000 2
V5S8 (mp-690772) 0.6533 0.005 2
Ca3Mo2O7 (mvc-3696) 0.3608 0.004 3
Ca3Ti2O7 (mvc-14777) 0.2660 0.003 3
VCdO3 (mp-25131) 0.3681 0.056 3
DyCoO3 (mp-24848) 0.3656 0.010 3
Ca4Ti3O10 (mp-15315) 0.3588 0.002 3
LaMgCrCuO6 (mvc-9907) 0.4288 0.182 5
CaLaMnSnO6 (mp-694915) 0.3986 0.052 5
CaDyMnSnO6 (mp-706325) 0.3706 0.053 5
CaLaMnMoO6 (mp-705412) 0.4214 0.000 5
CaSmMnSnO6 (mp-698702) 0.3618 0.047 5
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
None
U Values
--
Pseudopotentials
VASP PAW: O Ca_sv Ti_pv
Final Energy/Atom
-7.8145 eV
Corrected Energy
-197.3808 eV
-197.3808 eV = -187.5487 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86241
  • 63705
Submitted by
User remarks:
  • Tricalcium dititanate
  • High pressure experimental phase

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)