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-2.267 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 Gap3.041 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 196.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 192.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 270.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 190.4 |
GaAs (mp-2534) | <1 1 0> | <1 -1 -1> | 225.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 197.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 141.1 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 216.7 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 142.6 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 274.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 274.5 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.9 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 142.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 -1> | 268.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 163.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 313.7 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 285.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 313.7 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 0> | 142.6 |
SiO2 (mp-6930) | <1 0 1> | <1 -1 1> | 108.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 274.5 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 266.5 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 285.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 152.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 -1 -1> | 169.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 152.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 -1> | 225.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.4 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 190.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 343.3 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 -1> | 225.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 268.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 254.0 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 313.7 |
CdS (mp-672) | <1 0 1> | <1 -1 -1> | 225.5 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 241.0 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 266.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 217.8 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 237.7 |
Te2W (mp-22693) | <0 1 0> | <1 -1 0> | 332.7 |
Te2W (mp-22693) | <0 1 1> | <1 -1 0> | 237.7 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 156.8 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 -1> | 225.5 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 254.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 343.3 |
Te2Mo (mp-602) | <0 0 1> | <0 1 -1> | 266.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 274.5 |
Ag (mp-124) | <1 0 0> | <0 1 -1> | 304.6 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.91 | -0.01 | 0.00 |
-0.01 | 3.04 | -0.04 |
0.00 | -0.04 | 3.10 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.56 | 0.33 | 0.43 |
0.33 | 6.80 | 0.66 |
0.43 | 0.66 | 7.44 |
Polycrystalline dielectric constant
εpoly∞
3.02
|
Polycrystalline dielectric constant
εpoly
6.94
|
Refractive Index n1.74 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ni2(SO4)3 (mp-779193) | 0.4878 | 0.160 | 3 |
Ni2(SO4)3 (mp-770220) | 0.4282 | 0.212 | 3 |
FePO4 (mp-777026) | 0.5087 | 0.328 | 3 |
BiPO5 (mvc-8689) | 0.4816 | 0.169 | 3 |
Fe3(PO4)4 (mp-697810) | 0.5030 | 0.329 | 3 |
CrPHO5 (mp-774136) | 0.2200 | 0.027 | 4 |
FePHO5 (mp-767277) | 0.1687 | 0.145 | 4 |
MnPHO5 (mp-775096) | 0.2207 | 0.031 | 4 |
TePHO5 (mp-756804) | 0.1894 | 0.070 | 4 |
TiPHO5 (mp-754297) | 0.2387 | 0.025 | 4 |
CrO2 (mvc-11581) | 0.7437 | 0.351 | 2 |
Cr19O48 (mp-850874) | 0.6858 | 0.167 | 2 |
Cr19O48 (mp-780521) | 0.7096 | 0.085 | 2 |
Cr5O12 (mp-19575) | 0.4518 | 0.142 | 2 |
VO2 (mvc-6918) | 0.6960 | 0.095 | 2 |
VCrP2(HO5)2 (mp-766804) | 0.3128 | 0.046 | 5 |
MnVP2(HO5)2 (mp-766980) | 0.2686 | 0.046 | 5 |
VFeP2(HO5)2 (mp-765969) | 0.2671 | 0.052 | 5 |
Na2TeH5SO10 (mp-758235) | 0.5066 | 0.060 | 5 |
LiMn2P2HO9 (mp-780931) | 0.5080 | 0.144 | 5 |
Na2Sc2P4H12C4O13 (mp-709352) | 0.6191 | 0.164 | 6 |
InBP2H5NO9 (mp-752709) | 0.5557 | 0.000 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5390 | 0.003 | 6 |
VBP2H5NO9 (mp-25798) | 0.6239 | 0.000 | 6 |
AlBP2H5NO9 (mp-24757) | 0.6080 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d P H O |
Final Energy/Atom-6.5012 eV |
Corrected Energy-110.8886 eV
Uncorrected energy = -104.0186 eV
Composition-based energy adjustment (-0.687 eV/atom x 10.0 atoms) = -6.8700 eV
Corrected energy = -110.8886 eV
|
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)