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-0.545 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. |
Density4.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.062 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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 0.007 | 192.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.009 | 282.4 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.012 | 282.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 0.015 | 165.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.020 | 264.8 |
CaF2 (mp-2741) | <1 0 0> | <0 1 1> | 0.020 | 152.0 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 0.022 | 152.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.033 | 282.4 |
InP (mp-20351) | <1 0 0> | <1 0 1> | 0.033 | 105.9 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.040 | 165.1 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 1> | 0.043 | 196.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.044 | 158.9 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.045 | 132.1 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.046 | 165.6 |
Ni (mp-23) | <1 1 1> | <0 1 0> | 0.046 | 192.1 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.050 | 165.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 0> | 0.050 | 124.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.051 | 207.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.051 | 132.1 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.052 | 303.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.058 | 158.9 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 0.059 | 115.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.060 | 282.4 |
C (mp-48) | <1 0 0> | <1 0 1> | 0.063 | 211.8 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.066 | 132.1 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.069 | 132.1 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.070 | 165.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.074 | 153.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.082 | 165.1 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.088 | 198.1 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.090 | 289.8 |
TiO2 (mp-2657) | <1 1 1> | <0 1 1> | 0.091 | 202.6 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.091 | 124.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.102 | 132.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.105 | 165.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 0.105 | 115.2 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.105 | 165.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 0.107 | 153.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.107 | 99.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 0.109 | 115.2 |
BN (mp-984) | <1 0 0> | <1 1 1> | 0.110 | 327.1 |
SiC (mp-11714) | <1 0 0> | <0 1 1> | 0.111 | 253.3 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.113 | 192.1 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 0> | 0.113 | 207.0 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.116 | 264.2 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.118 | 169.4 |
CsI (mp-614603) | <1 1 0> | <0 0 1> | 0.122 | 264.2 |
C (mp-48) | <0 0 1> | <0 1 0> | 0.129 | 192.1 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 0.129 | 303.9 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 0.136 | 303.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
215 | 90 | 70 | 0 | 0 | 0 |
90 | 203 | 72 | 0 | 0 | 0 |
70 | 72 | 204 | 0 | 0 | 0 |
0 | 0 | 0 | 59 | 0 | 0 |
0 | 0 | 0 | 0 | 55 | 0 |
0 | 0 | 0 | 0 | 0 | 63 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -2.2 | -1.3 | 0 | 0 | 0 |
-2.2 | 6.4 | -1.5 | 0 | 0 | 0 |
-1.3 | -1.5 | 5.9 | 0 | 0 | 0 |
0 | 0 | 0 | 17 | 0 | 0 |
0 | 0 | 0 | 0 | 18.3 | 0 |
0 | 0 | 0 | 0 | 0 | 15.9 |
Shear Modulus GV61 GPa |
Bulk Modulus KV120 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR120 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH120 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.40824 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.27481 | 0.00000 | 0.00000 |
-0.55429 | -0.63077 | 1.27970 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.53060 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.36 | 0.00 | 0.00 |
0.00 | 6.04 | 0.00 |
0.00 | 0.00 | 6.61 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.31 | 0.00 | 0.00 |
0.00 | 9.70 | 0.00 |
0.00 | 0.00 | 11.51 |
Polycrystalline dielectric constant
εpoly∞
6.34
|
Polycrystalline dielectric constant
εpoly
10.51
|
Refractive Index n2.52 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
BeSiN2 (mp-7913) | 0.1115 | 0.000 | 3 |
MnZn4O5 (mp-774024) | 0.1154 | 0.008 | 3 |
LiInSe2 (mp-20310) | 0.1246 | 0.001 | 3 |
ZnSnN2 (mp-1029469) | 0.1042 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.1115 | 0.006 | 3 |
LiCo7O7F (mp-764039) | 0.1932 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2246 | 0.069 | 4 |
Li2ZnSnS4 (mp-555186) | 0.1720 | 0.000 | 4 |
ZnGaNO (mp-558481) | 0.2208 | 0.058 | 4 |
ZnGa3N3O (mp-555777) | 0.2419 | 5.250 | 4 |
CuH (mp-24093) | 0.0676 | 0.062 | 2 |
MnS (mp-2562) | 0.0713 | 0.082 | 2 |
AlN (mp-661) | 0.0638 | 0.000 | 2 |
AgI (mp-22894) | 0.0729 | 0.001 | 2 |
AgH (mp-1096804) | 0.0666 | 0.134 | 2 |
Ge (mp-1007760) | 0.1675 | 0.022 | 1 |
Si (mp-165) | 0.1726 | 0.013 | 1 |
C (mp-611426) | 0.2990 | 0.146 | 1 |
C (mp-47) | 0.1783 | 0.162 | 1 |
Ge (mp-1091415) | 0.3005 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Sn_d N |
Final Energy/Atom-5.9239 eV |
Corrected Energy-94.7823 eV
-94.7823 eV = -94.7823 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)