Final Magnetic Moment0.983 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.564 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density2.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPH5NO3F + PH3O4 + P2H9NO8 + H3OF + Cu + N2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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> | 198.5 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 119.1 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 119.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 68.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 357.4 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 278.0 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.5 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 79.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 143.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 158.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 119.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 317.7 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 68.6 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 278.0 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 284.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 317.7 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 102.9 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 119.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 93.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 317.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 357.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 357.4 |
KCl (mp-23193) | <1 1 1> | <1 0 1> | 279.9 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 158.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 286.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 238.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 158.8 |
Te2W (mp-22693) | <1 0 1> | <1 0 -1> | 205.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 158.8 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 278.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 143.2 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 198.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 119.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 -1> | 205.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 198.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 198.5 |
GaSe (mp-1943) | <1 0 1> | <1 0 0> | 278.0 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 278.0 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 158.8 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 278.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 198.5 |
BN (mp-984) | <1 0 0> | <1 0 0> | 317.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 158.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 198.5 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 357.4 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 284.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 357.4 |
BN (mp-984) | <1 0 1> | <1 0 1> | 279.9 |
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 |
---|---|---|---|
Mn2Si(H2O3)2 (mp-743571) | 0.7301 | 0.383 | 4 |
Hg3H4S2O11 (mp-721053) | 0.6915 | 0.003 | 4 |
Na2P2H14O13 (mp-720334) | 0.7481 | 0.017 | 4 |
K2P2H2O7 (mp-721463) | 0.6553 | 0.053 | 4 |
Na5P5(H9O7)2 (mp-706715) | 0.6849 | 0.016 | 4 |
LiCu2P3H8O13 (mp-781859) | 0.6775 | 0.099 | 5 |
Na2LiP3H8O13 (mp-740710) | 0.6783 | 0.033 | 5 |
NaH8SeNO6 (mp-707532) | 0.5399 | 0.082 | 5 |
NaH8SNO6 (mp-540714) | 0.5483 | 0.005 | 5 |
CuH20Se2(NO7)2 (mp-703398) | 0.6480 | 0.089 | 5 |
NaZn4H18SClO16 (mp-849796) | 0.6798 | 0.014 | 6 |
NaMnP2H10NO10 (mp-761339) | 0.6205 | 0.119 | 6 |
Mo2H26C8N2O5F6 (mp-600515) | 0.7118 | 0.163 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Cu_pv P H N O F |
Final Energy/Atom-5.5092 eV |
Corrected Energy-154.3669 eV
-154.3669 eV = -148.7485 eV (uncorrected energy) - 5.6183 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)