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-1.558 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.322 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. |
Density3.25 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToW2NCl9 + TeF4 + WF6 + WCl6 + N2 |
Band Gap2.285 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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 242.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 121.4 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 242.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 323.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.9 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 1> | 294.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 283.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 283.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 283.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 283.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 202.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 283.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 202.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 283.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 -1> | 129.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 323.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 242.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 323.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 283.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 242.9 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 283.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 121.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 283.3 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 161.9 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 182.4 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 323.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 283.3 |
TiO2 (mp-2657) | <1 1 1> | <1 1 -1> | 259.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 202.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 283.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 323.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 242.9 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 283.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 323.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 323.8 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 161.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 161.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 323.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 294.3 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 283.3 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 202.4 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 283.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 283.3 |
BN (mp-984) | <1 0 1> | <1 1 -1> | 259.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 242.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 323.8 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 242.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 121.4 |
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 |
---|---|---|---|
Mo3N2Cl11 (mp-680300) | 0.4417 | 0.010 | 3 |
SbXe2F9 (mp-29904) | 0.4649 | 0.000 | 3 |
SbKr3F11 (mp-30013) | 0.4985 | 0.006 | 3 |
RuXeF7 (mp-27288) | 0.5165 | 0.000 | 3 |
W2NCl9 (mp-583581) | 0.4333 | 0.000 | 3 |
CSNF5 (mp-562018) | 0.6126 | 0.469 | 4 |
CSNF5 (mp-556223) | 0.5760 | 0.376 | 4 |
VSb2NCl14 (mp-651728) | 0.6045 | 0.084 | 4 |
NbSNCl6 (mp-608398) | 0.5924 | 0.091 | 4 |
SbMoOF9 (mp-567264) | 0.6110 | 0.000 | 4 |
TaF5 (mp-561197) | 0.5967 | 0.000 | 2 |
VF4 (mp-765216) | 0.7228 | 0.020 | 2 |
MoF5 (mp-555649) | 0.6903 | 0.000 | 2 |
NbF5 (mp-18687) | 0.6291 | 0.000 | 2 |
MoF5 (mp-608126) | 0.6875 | 0.000 | 2 |
MnTeC5O6F5 (mp-650943) | 0.5131 | 0.493 | 5 |
Sb4OsC6(O3F11)2 (mp-558754) | 0.5790 | 0.084 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.5340 | 0.057 | 5 |
Sb4RuC6(O3F11)2 (mp-555952) | 0.5815 | 0.092 | 5 |
FeSb4C6(O3F11)2 (mp-19590) | 0.5605 | 0.237 | 5 |
Rb2FeH2C5(N3O)2 (mp-735584) | 0.6645 | 0.442 | 6 |
Sb4IrC5ClO5F22 (mp-555612) | 0.6115 | 0.108 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6955 | 0.250 | 6 |
ReAsC5SNO5F7 (mp-565400) | 0.5295 | 0.170 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Te W_pv N Cl F |
Final Energy/Atom-4.2094 eV |
Corrected Energy-109.7276 eV
-109.7276 eV = -101.0256 eV (uncorrected energy) - 8.7020 eV (MP Advanced 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)