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 / Atom0.100 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density0.57 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2 + P |
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 |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 290.9 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 203.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 194.0 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 222.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 145.5 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 131.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 203.0 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 253.7 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 257.9 |
GaAs (mp-2534) | <1 0 0> | <1 -1 1> | 299.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 231.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 97.0 |
GaN (mp-804) | <1 0 0> | <1 -1 1> | 149.6 |
GaN (mp-804) | <1 0 1> | <1 -1 -1> | 175.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 334.7 |
GaN (mp-804) | <1 1 1> | <1 1 -1> | 152.3 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 149.6 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 263.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 231.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 339.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 231.3 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 228.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 -1> | 173.5 |
Te2W (mp-22693) | <1 1 1> | <1 -1 1> | 224.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 194.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 143.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 304.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 322.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 322.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 191.3 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 253.7 |
TePb (mp-19717) | <1 0 0> | <1 1 -1> | 304.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 228.5 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 1> | 299.1 |
Te2Mo (mp-602) | <1 0 1> | <1 -1 1> | 224.4 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 239.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 1> | 224.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 -1> | 115.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 -1> | 228.5 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 263.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 145.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 286.9 |
LiF (mp-1138) | <1 1 0> | <0 1 -1> | 115.7 |
LiF (mp-1138) | <1 1 1> | <1 1 -1> | 228.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 322.4 |
Te2W (mp-22693) | <1 0 0> | <1 1 -1> | 304.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 239.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 222.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 0> | 263.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 152.2 |
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 |
---|---|---|---|
C4SO2 (mp-638445) | 0.6344 | 0.477 | 3 |
C4SeO2 (mp-560839) | 0.5817 | 0.550 | 3 |
H4N2O3 (mp-625631) | 0.7240 | 0.821 | 3 |
B5H6Br (mp-30977) | 0.7086 | 0.000 | 3 |
C3NCl (mp-1080825) | 0.7167 | 1.575 | 3 |
H2S (mp-721582) | 0.7323 | 0.012 | 2 |
B7H10 (mp-27820) | 0.6766 | 0.032 | 2 |
B9H11 (mp-29654) | 0.7188 | 0.000 | 2 |
B5H7 (mp-706630) | 0.7178 | 0.000 | 2 |
HgH4C4(Br2N)2 (mp-709400) | 0.7338 | 0.991 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P H |
Final Energy/Atom-3.6836 eV |
Corrected Energy-58.9373 eV
-58.9373 eV = -58.9373 eV (uncorrected energy)
|
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)