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-0.320 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.255 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAgClO4 + AgCl |
Band Gap0.000 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 [1] |
HallP 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) | <1 0 0> | <1 0 0> | 280.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 155.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 109.8 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 142.8 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 109.8 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 180.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 330.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 307.5 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 238.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 155.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 203.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 -1> | 252.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 174.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 218.3 |
KCl (mp-23193) | <1 1 0> | <1 -1 1> | 238.5 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 183.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 -1> | 333.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 176.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 -1> | 252.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 155.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 155.6 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 204.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 218.3 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 235.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 109.8 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 0> | 285.8 |
KCl (mp-23193) | <1 0 0> | <1 1 -1> | 238.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 -1> | 252.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 216.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 228.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 280.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 187.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 204.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 228.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 311.3 |
CdS (mp-672) | <0 0 1> | <0 1 -1> | 180.2 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 219.6 |
CdS (mp-672) | <1 0 0> | <1 -1 -1> | 193.9 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 146.4 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 252.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 217.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 249.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 228.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 155.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 330.3 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 217.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 180.2 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 203.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 304.9 |
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 |
---|---|---|---|
CuH4(OF)2 (mp-1080513) | 0.6387 | 0.020 | 4 |
K2MnH4(SeO5)2 (mp-542385) | 0.6738 | 0.217 | 5 |
K2MnH4(SeO5)2 (mp-635347) | 0.7066 | 0.217 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag Cl O |
Final Energy/Atom-3.4642 eV |
Corrected Energy-30.5231 eV
-30.5231 eV = -27.7140 eV (uncorrected energy) - 2.8092 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)