Final Magnetic Moment0.001 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-2.605 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. |
Density4.28 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.484 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
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] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.003 | 90.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.010 | 285.0 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.016 | 279.1 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 0.016 | 160.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.022 | 279.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 1 1> | 0.023 | 186.9 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.026 | 235.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.041 | 122.2 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.041 | 311.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.043 | 122.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 0.048 | 285.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.051 | 122.2 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 0.051 | 186.1 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.051 | 122.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.053 | 279.1 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.055 | 285.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.056 | 285.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.066 | 122.2 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.069 | 203.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 1> | 0.070 | 90.0 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.072 | 160.4 |
LaF3 (mp-905) | <1 1 0> | <0 1 1> | 0.072 | 186.9 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.072 | 203.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.073 | 188.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.075 | 122.2 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.075 | 122.2 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.079 | 186.1 |
C (mp-48) | <1 0 1> | <0 1 0> | 0.089 | 235.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 0.089 | 249.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 0.090 | 235.8 |
SiC (mp-11714) | <0 0 1> | <0 1 0> | 0.096 | 235.8 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.096 | 285.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 0.096 | 186.9 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.096 | 235.8 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 0.100 | 141.5 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 0.102 | 160.4 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.108 | 122.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.109 | 235.8 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.114 | 235.8 |
MgAl2O4 (mp-3536) | <1 1 0> | <0 0 1> | 0.117 | 285.0 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.121 | 203.6 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 0.123 | 311.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.124 | 325.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.131 | 203.6 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.135 | 40.7 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.136 | 203.1 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.136 | 240.6 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.139 | 94.3 |
Al (mp-134) | <1 1 1> | <0 1 1> | 0.140 | 249.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.141 | 203.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
43 | 21 | 20 | 0 | 0 | 0 |
21 | 49 | 24 | 0 | 0 | 0 |
20 | 24 | 42 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 14 | 0 |
0 | 0 | 0 | 0 | 0 | 13 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
32.2 | -8.3 | -10.7 | 0 | 0 | 0 |
-8.3 | 29.8 | -12.8 | 0 | 0 | 0 |
-10.7 | -12.8 | 36.2 | 0 | 0 | 0 |
0 | 0 | 0 | 83.8 | 0 | 0 |
0 | 0 | 0 | 0 | 69.5 | 0 |
0 | 0 | 0 | 0 | 0 | 79.9 |
Shear Modulus GV12 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR12 GPa |
Bulk Modulus KR29 GPa |
Shear Modulus GVRH12 GPa |
Bulk Modulus KVRH29 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.31 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.42 | 0.00 | 0.00 |
0.00 | 3.43 | 0.00 |
0.00 | 0.00 | 3.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.95 | 0.00 | 0.00 |
0.00 | 10.02 | 0.00 |
0.00 | 0.00 | 10.79 |
Polycrystalline dielectric constant
εpoly∞
3.43
|
Polycrystalline dielectric constant
εpoly
10.59
|
Refractive Index n1.85 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TaSiRh (mp-20436) | 0.2105 | 0.000 | 3 |
NbSiPt (mp-10469) | 0.1987 | 0.000 | 3 |
NbSiPd (mp-22722) | 0.2193 | 0.000 | 3 |
MnCoP (mp-20249) | 0.1777 | 0.000 | 3 |
Na2LiGaAs2 (mp-9722) | 0.4198 | 0.000 | 4 |
Na2LiAlP2 (mp-9719) | 0.4779 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.4027 | 0.000 | 4 |
K3Na2SnBi3 (mp-568329) | 0.4696 | 0.000 | 4 |
K2NaInSb2 (mp-505767) | 0.5133 | 0.000 | 4 |
US2 (mp-639) | 0.4020 | 0.003 | 2 |
ThSe2 (mp-7951) | 0.3781 | 0.000 | 2 |
CaH2 (mp-23713) | 0.4013 | 0.000 | 2 |
Yb2Au (mp-570901) | 0.4007 | 0.006 | 2 |
ThS2 (mp-1146) | 0.3978 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Br Cl |
Final Energy/Atom-4.2080 eV |
Corrected Energy-50.4963 eV
-50.4963 eV = -50.4963 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)