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-0.814 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. |
Density4.85 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.402 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 296.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 151.4 |
C (mp-66) | <1 0 0> | <1 1 0> | 127.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 119.5 |
Ge (mp-32) | <1 0 0> | <1 0 1> | 199.2 |
Si (mp-149) | <1 0 0> | <1 0 1> | 119.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 199.2 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 169.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 215.8 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <0 0 1> | 151.4 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 246.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 154.2 |
TiO2 (mp-390) | <1 0 1> | <1 1 1> | 197.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 277.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 123.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 199.2 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 1> | 239.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 123.3 |
GaSe (mp-1943) | <1 0 1> | <1 0 1> | 278.9 |
Au (mp-81) | <1 1 0> | <1 0 0> | 123.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 92.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 215.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 1 1> | 246.4 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | 123.3 |
Au (mp-81) | <1 0 0> | <0 1 1> | 192.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 123.3 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 58.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 215.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 30.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 277.5 |
Ge (mp-32) | <1 1 0> | <0 0 1> | 277.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 192.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 215.8 |
CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 215.8 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 119.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 318.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 92.5 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 227.1 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 215.8 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 227.1 |
Te2W (mp-22693) | <1 0 1> | <0 1 0> | 203.0 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 215.8 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 159.4 |
WS2 (mp-224) | <1 0 1> | <0 1 1> | 230.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 159.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 50.5 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 215.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 159.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 1 0> | 203.0 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 328.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
409 | 102 | 71 | 0 | 0 | 0 |
102 | 392 | 64 | 0 | 0 | 0 |
71 | 64 | 444 | 0 | 0 | 0 |
0 | 0 | 0 | 126 | 0 | 0 |
0 | 0 | 0 | 0 | 121 | 0 |
0 | 0 | 0 | 0 | 0 | 148 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.6 | -0.3 | 0 | 0 | 0 |
-0.6 | 2.8 | -0.3 | 0 | 0 | 0 |
-0.3 | -0.3 | 2.4 | 0 | 0 | 0 |
0 | 0 | 0 | 8 | 0 | 0 |
0 | 0 | 0 | 0 | 8.2 | 0 |
0 | 0 | 0 | 0 | 0 | 6.8 |
Shear Modulus GV146 GPa |
Bulk Modulus KV191 GPa |
Shear Modulus GR143 GPa |
Bulk Modulus KR191 GPa |
Shear Modulus GVRH144 GPa |
Bulk Modulus KVRH191 GPa |
Elastic Anisotropy0.12 |
Poisson's Ratio0.20 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.53535 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.47354 | 0.00000 | 0.00000 |
-0.46750 | -0.60035 | 0.98008 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.24078 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.26 | 0.00 | 0.00 |
0.00 | 5.19 | 0.00 |
0.00 | 0.00 | 5.44 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.58 | 0.00 | 0.00 |
0.00 | 9.17 | 0.00 |
0.00 | 0.00 | 10.45 |
Polycrystalline dielectric constant
εpoly∞
5.29
|
Polycrystalline dielectric constant
εpoly
9.73
|
Refractive Index n2.30 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnZn4O5 (mp-774024) | 0.1089 | 0.008 | 3 |
LiGaS2 (mp-3647) | 0.1098 | 0.000 | 3 |
NbZn2N3 (mp-1029422) | 0.1136 | 0.000 | 3 |
TaZn2N3 (mp-1029387) | 0.1159 | 0.000 | 3 |
LiGaSe2 (mp-11582) | 0.1071 | 0.000 | 3 |
Li16V3Ga13O32 (mp-775681) | 0.2006 | 0.097 | 4 |
Li2ZnSnS4 (mp-555186) | 0.0845 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.1389 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.1548 | 5.250 | 4 |
GaSi3C3N (mp-1079836) | 0.1662 | 0.068 | 4 |
MgO (mp-775808) | 0.1778 | 0.086 | 2 |
CdTe (mp-685146) | 0.1910 | 0.009 | 2 |
MgO (mp-776911) | 0.1714 | 0.091 | 2 |
ZnS (mp-554405) | 0.1924 | 0.014 | 2 |
ZnS (mp-555763) | 0.1973 | 0.005 | 2 |
Ge (mp-1007760) | 0.2141 | 0.022 | 1 |
Si (mp-165) | 0.2127 | 0.013 | 1 |
C (mp-611426) | 0.2172 | 0.146 | 1 |
C (mp-47) | 0.2136 | 0.162 | 1 |
Ge (mp-1091415) | 0.2050 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv Ge_d N |
Final Energy/Atom-6.8811 eV |
Corrected Energy-110.0975 eV
-110.0975 eV = -110.0975 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)