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-0.211 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.023 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) | <0 0 1> | <0 0 1> | 260.9 |
C (mp-48) | <1 0 1> | <1 0 1> | 257.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 202.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 145.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 202.9 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 172.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 193.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 57.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 81.4 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 162.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 257.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 259.4 |
C (mp-48) | <1 0 0> | <0 0 1> | 58.0 |
C (mp-48) | <1 1 0> | <1 1 0> | 162.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 244.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 145.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 145.0 |
CdWO4 (mp-19387) | <0 1 0> | <1 1 1> | 259.4 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 162.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 259.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 259.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 162.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 193.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 230.4 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 244.3 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 257.9 |
Ni (mp-23) | <1 1 0> | <1 0 1> | 193.4 |
BN (mp-984) | <0 0 1> | <0 0 1> | 231.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 231.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 87.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 193.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 244.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 1> | 259.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 145.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 162.9 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 162.9 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 231.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 244.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 244.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 289.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 202.9 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 230.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 230.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 86.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 202.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 162.9 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 115.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
130 | 47 | 45 | 0 | 0 | 0 |
47 | 130 | 45 | 0 | 0 | 0 |
45 | 45 | 128 | 0 | 0 | 0 |
0 | 0 | 0 | 70 | 0 | 0 |
0 | 0 | 0 | 0 | 70 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -2.6 | -2.4 | 0 | 0 | 0 |
-2.6 | 9.5 | -2.4 | 0 | 0 | 0 |
-2.4 | -2.4 | 9.5 | 0 | 0 | 0 |
0 | 0 | 0 | 14.4 | 0 | 0 |
0 | 0 | 0 | 0 | 14.4 | 0 |
0 | 0 | 0 | 0 | 0 | 14.7 |
Shear Modulus GV58 GPa |
Bulk Modulus KV74 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR74 GPa |
Shear Modulus GVRH56 GPa |
Bulk Modulus KVRH74 GPa |
Elastic Anisotropy0.31 |
Poisson's Ratio0.19 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.13150 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.13150 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.12742 |
Piezoelectric Modulus ‖eij‖max0.13150 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
10.90 | 0.00 | 0.00 |
0.00 | 10.90 | 0.00 |
0.00 | 0.00 | 10.90 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.75 | 0.00 | 0.00 |
0.00 | 11.75 | 0.00 |
0.00 | 0.00 | 11.96 |
Polycrystalline dielectric constant
εpoly∞
10.90
|
Polycrystalline dielectric constant
εpoly
11.82
|
Refractive Index n3.30 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCdTe2 (mp-971837) | 0.0498 | 0.004 | 3 |
ZnSnP2 (mp-4175) | 0.0342 | 0.000 | 3 |
BeSiP2 (mp-1009085) | 0.0462 | 0.000 | 3 |
ZnSiP2 (mp-4763) | 0.0415 | 0.000 | 3 |
GaAgTe2 (mp-4899) | 0.0537 | 0.000 | 3 |
MnAg2GeTe4 (mp-1025568) | 0.0755 | 0.000 | 4 |
MnCu2SnS4 (mp-986979) | 0.0888 | 0.000 | 4 |
ZnCu2GeTe4 (mp-1078420) | 0.0836 | 0.005 | 4 |
ZnCu2GeSe4 (mp-10824) | 0.0877 | 0.004 | 4 |
ZnCu2GeTe4 (mp-12854) | 0.0647 | 0.005 | 4 |
BeP2 (mp-27148) | 0.0864 | 0.000 | 2 |
Si7Ge (mp-1094056) | 0.1371 | 0.008 | 2 |
ZnTe (mp-571195) | 0.1276 | 0.004 | 2 |
BC7 (mp-1095030) | 0.1163 | 0.275 | 2 |
SiGe (mp-1096549) | 0.1008 | 0.070 | 2 |
Si (mp-149) | 0.1702 | 0.000 | 1 |
Sn (mp-117) | 0.1702 | 0.000 | 1 |
C (mp-66) | 0.1702 | 0.136 | 1 |
Ge (mp-32) | 0.1702 | 0.000 | 1 |
Se (mp-12771) | 0.1702 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Si As |
Final Energy/Atom-4.8316 eV |
Corrected Energy-38.6526 eV
-38.6526 eV = -38.6526 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)