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 OrderingNon-magnetic |
Formation Energy / Atom-1.191 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density1.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + H4NF + SiO2 + HCNO + SiH8(NF3)2 + SiH12C2(NF)6 |
Band Gap4.996 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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 156.1 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 320.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 241.1 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 223.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 224.2 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 -1> | 274.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 256.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 223.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.8 |
TePb (mp-19717) | <1 1 0> | <1 -1 1> | 240.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 223.8 |
AlN (mp-661) | <0 0 1> | <1 -1 1> | 160.5 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 220.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 208.1 |
AlN (mp-661) | <1 0 1> | <1 -1 1> | 160.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 223.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 321.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 223.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 268.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 208.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 227.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 321.9 |
GaAs (mp-2534) | <1 1 1> | <1 -1 0> | 294.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 -1> | 172.5 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 160.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 104.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 208.1 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 224.2 |
BN (mp-984) | <1 1 0> | <0 1 -1> | 230.1 |
GaN (mp-804) | <0 0 1> | <0 1 -1> | 287.6 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 151.9 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 268.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 299.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 313.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 287.6 |
BN (mp-984) | <1 1 1> | <0 1 -1> | 230.1 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 294.0 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 313.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 260.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 268.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 224.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 -1> | 274.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 260.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 214.6 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 287.6 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 214.6 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 227.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 224.2 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 0> | 294.0 |
Al (mp-134) | <1 0 0> | <1 1 0> | 227.8 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MgH6(CO3)2 (mp-542785) | 0.4127 | 0.074 | 4 |
NiH6(CO3)2 (mp-25718) | 0.4655 | 0.095 | 4 |
MnH6(CO3)2 (mp-25769) | 0.4690 | 0.080 | 4 |
FeH6(CO3)2 (mp-542787) | 0.4747 | 0.043 | 4 |
CoH6(CO3)2 (mp-548747) | 0.4814 | 0.075 | 4 |
CaH16C4(NO)10 (mp-721699) | 0.4390 | 0.144 | 5 |
K2TeH10(NO7)2 (mp-707744) | 0.5322 | 0.009 | 5 |
ZrH14C2(N4F3)2 (mp-722263) | 0.4204 | 0.065 | 5 |
NiH10C2(N2O3)2 (mp-745158) | 0.5753 | 0.099 | 5 |
NaCoH2C3O7 (mp-762637) | 0.6026 | 0.044 | 5 |
CdH20C4S4(NO6)2 (mp-24273) | 0.5435 | 0.201 | 6 |
H48PtW6C8(NO)24 (mp-773991) | 0.5740 | 0.061 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.5535 | 0.176 | 6 |
SiH18C4N8(O2F3)2 (mp-720721) | 0.5793 | 0.027 | 6 |
CrCo3H24C6(N10O11)3 (mp-744721) | 0.5817 | 0.625 | 6 |
ReH22C4S4N8Cl8O3 (mp-707926) | 0.6472 | 0.080 | 7 |
ReH12C2S2N4Cl5O3 (mp-720928) | 0.6372 | 0.103 | 7 |
ReH22C4S4N8Cl8O3 (mp-720895) | 0.6279 | 0.082 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points32 |
U Values-- |
PseudopotentialsVASP PAW: Si H C N O F |
Final Energy/Atom-5.5907 eV |
Corrected Energy-208.2618 eV
-208.2618 eV = -206.8573 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)
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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)