Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.174 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.660 eVIn 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. |
Hermann MauguinI42d [122] |
HallI 4 2bw |
Point Group42m |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <1 0 1> | <1 0 1> | 199.9 |
C (mp-48) | <1 1 0> | <1 1 0> | 168.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 148.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 208.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 133.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 267.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 267.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 168.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 266.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 252.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 148.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 168.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 148.7 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 148.7 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 199.9 |
C (mp-48) | <0 0 1> | <0 0 1> | 208.2 |
C (mp-48) | <1 0 0> | <1 1 0> | 252.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 199.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 252.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 199.9 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.3 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 267.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 168.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 327.1 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 168.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 237.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 252.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 89.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 267.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 267.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 148.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 59.5 |
BN (mp-984) | <1 0 1> | <1 0 1> | 199.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 148.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 252.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 199.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 327.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 178.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 252.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 252.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 237.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 59.5 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 333.1 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 66.6 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 148.7 |
TeO2 (mp-2125) | <1 1 0> | <1 0 1> | 199.9 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 237.9 |
TiO2 (mp-2657) | <1 1 0> | <1 0 1> | 199.9 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 199.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
109 | 38 | 38 | 0 | 0 | 0 |
38 | 109 | 38 | 0 | 0 | 0 |
38 | 38 | 127 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 63 | 0 |
0 | 0 | 0 | 0 | 0 | 64 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.1 | -3 | -2.4 | 0 | 0 | 0 |
-3 | 11.1 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 9.3 | 0 | 0 | 0 |
0 | 0 | 0 | 15.9 | 0 | 0 |
0 | 0 | 0 | 0 | 15.9 | 0 |
0 | 0 | 0 | 0 | 0 | 15.7 |
Shear Modulus GV53 GPa |
Bulk Modulus KV64 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR63 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH63 GPa |
Elastic Anisotropy0.33 |
Poisson's Ratio0.18 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.08025 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.08025 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.10722 |
Piezoelectric Modulus ‖eij‖max0.10722 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
0.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
13.24 | 0.00 | 0.00 |
0.00 | 13.24 | 0.00 |
0.00 | 0.00 | 12.80 |
Dielectric Tensor εij (total) |
||
---|---|---|
14.24 | 0.00 | 0.00 |
0.00 | 14.24 | 0.00 |
0.00 | 0.00 | 14.20 |
Polycrystalline dielectric constant
εpoly∞
13.09
|
Polycrystalline dielectric constant
εpoly
14.23
|
Refractive Index n3.62 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeGeP2 (mp-1013527) | 0.0468 | 0.000 | 3 |
InCuSe2 (mp-22811) | 0.0139 | 0.000 | 3 |
InCuS2 (mp-22736) | 0.0315 | 0.000 | 3 |
InCuTe2 (mp-22261) | 0.0440 | 0.000 | 3 |
CuAsSe2 (mp-33975) | 0.0475 | 0.135 | 3 |
MnCu2SnSe4 (mp-22400) | 0.1504 | 0.000 | 4 |
CdCu2SnSe4 (mp-16565) | 0.1381 | 0.006 | 4 |
ZnCu2SnSe4 (mvc-16089) | 0.1497 | 0.009 | 4 |
CdCu2SnS4 (mp-1078292) | 0.1533 | 0.000 | 4 |
LiIn2CuSe4 (mp-1079491) | 0.1410 | 0.004 | 4 |
BeP2 (mp-27148) | 0.1988 | 0.000 | 2 |
BC7 (mp-1078935) | 0.2099 | 0.214 | 2 |
BC5 (mp-1018649) | 0.2063 | 0.278 | 2 |
BC7 (mp-1079046) | 0.1882 | 0.246 | 2 |
BC5 (mp-1095514) | 0.1778 | 0.302 | 2 |
Sn (mp-949028) | 0.2030 | 0.030 | 1 |
C (mp-611448) | 0.2722 | 0.143 | 1 |
Si (mp-971662) | 0.2042 | 0.064 | 1 |
C (mp-569517) | 0.2721 | 0.145 | 1 |
C (mp-569567) | 0.2721 | 0.144 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Ge_d As |
Final Energy/Atom-4.5945 eV |
Corrected Energy-36.7563 eV
-36.7563 eV = -36.7563 eV (uncorrected energy)
|
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)