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-2.730 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density9.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + HfO2 |
Band Gap1.042 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|---|
C (mp-48) | <1 0 1> | <0 1 1> | 0.004 | 258.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 0.005 | 256.5 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 0.013 | 288.1 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.015 | 180.5 |
C (mp-48) | <0 0 1> | <1 -1 0> | 0.035 | 216.1 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.047 | 180.5 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.049 | 180.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 -1> | 0.052 | 278.6 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 0.052 | 224.6 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 0.054 | 272.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 0.060 | 272.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 0.061 | 194.1 |
BN (mp-984) | <1 0 1> | <0 1 1> | 0.069 | 258.8 |
SrTiO3 (mp-4651) | <0 0 1> | <1 -1 0> | 0.075 | 216.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 1 0> | 0.087 | 213.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 0.104 | 194.1 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 0.107 | 278.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 0.111 | 194.1 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.119 | 180.5 |
NdGaO3 (mp-3196) | <0 1 0> | <0 1 1> | 0.120 | 129.4 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.125 | 129.4 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.126 | 300.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 1 1> | 0.130 | 323.5 |
CdWO4 (mp-19387) | <0 1 1> | <1 -1 1> | 0.135 | 81.5 |
GaP (mp-2490) | <1 1 0> | <0 1 1> | 0.136 | 129.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.146 | 194.1 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.146 | 194.1 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 0.153 | 194.1 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 0.159 | 278.6 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.162 | 255.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.163 | 213.2 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.164 | 224.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 0.173 | 129.4 |
CaF2 (mp-2741) | <1 0 0> | <1 -1 0> | 0.183 | 216.1 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 0.185 | 194.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.188 | 255.9 |
SiC (mp-7631) | <0 0 1> | <0 1 -1> | 0.197 | 167.2 |
SiC (mp-11714) | <0 0 1> | <0 1 -1> | 0.203 | 167.2 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 0.205 | 127.9 |
Ni (mp-23) | <1 1 0> | <0 1 1> | 0.213 | 194.1 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 0.215 | 300.8 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 0.215 | 129.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.217 | 240.7 |
TiO2 (mp-2657) | <0 0 1> | <1 -1 0> | 0.218 | 216.1 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 0.218 | 224.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.223 | 213.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.224 | 129.4 |
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.235 | 258.8 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.236 | 180.5 |
GaP (mp-2490) | <1 0 0> | <1 -1 0> | 0.251 | 216.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 69 | 82 | 6 | -10 | -12 |
69 | 237 | 95 | 19 | 3 | -0 |
82 | 95 | 231 | -5 | 7 | -23 |
6 | 19 | -5 | 67 | -12 | 9 |
-10 | 3 | 7 | -12 | 57 | -0 |
-12 | -0 | -23 | 9 | -0 | 44 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.3 | -1 | -1.4 | -0.2 | 1.1 | 0.8 |
-1 | 5.4 | -2 | -1.5 | -0.5 | -1 |
-1.4 | -2 | 5.9 | 0.6 | -0.8 | 2.6 |
-0.2 | -1.5 | 0.6 | 16.5 | 3.5 | -3.1 |
1.1 | -0.5 | -0.8 | 3.5 | 18.5 | -0.7 |
0.8 | -1 | 2.6 | -3.1 | -0.7 | 25.1 |
Shear Modulus GV64 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR57 GPa |
Bulk Modulus KR127 GPa |
Shear Modulus GVRH60 GPa |
Bulk Modulus KVRH129 GPa |
Elastic Anisotropy0.64 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TmTaO4 (mp-756898) | 0.5028 | 0.017 | 3 |
ZrBiO4 (mp-752685) | 0.1151 | 0.027 | 3 |
BaCa2I6 (mp-773900) | 0.4881 | 0.072 | 3 |
NaSb3O8 (mp-773599) | 0.5016 | 0.027 | 3 |
SrCa2I6 (mp-755020) | 0.4861 | 0.088 | 3 |
SrLiFeF6 (mp-567062) | 0.4394 | 0.000 | 4 |
SrLiCoF6 (mp-567434) | 0.4799 | 0.017 | 4 |
YSn(WO4)2 (mvc-705) | 0.5398 | 0.089 | 4 |
YCr(WO4)2 (mvc-807) | 0.5342 | 0.067 | 4 |
LaFeBiO6 (mvc-9027) | 0.5396 | 0.403 | 4 |
TiO2 (mp-775938) | 0.7307 | 0.039 | 2 |
BiO2 (mvc-5760) | 0.7023 | 0.079 | 2 |
WO2 (mp-617257) | 0.6993 | 0.258 | 2 |
BiO2 (mp-557993) | 0.5893 | 0.000 | 2 |
CeSe2 (mp-1080851) | 0.7204 | 0.124 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Bi O |
Final Energy/Atom-7.8681 eV |
Corrected Energy-200.0699 eV
-200.0699 eV = -188.8333 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction)
|
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)