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-2.482 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density5.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap4.898 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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> | <0 0 1> | 156.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 -1> | 248.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 67.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 168.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 111.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 83.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 1> | 298.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 111.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 156.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 156.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 261.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 335.6 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 111.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 156.6 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 111.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 264.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 304.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 216.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 274.8 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 111.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 298.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 156.6 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 358.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 298.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 117.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 111.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 248.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 312.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 111.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 179.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 274.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 149.2 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 74.6 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 264.2 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 193.6 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 149.2 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 201.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 248.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 335.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 111.9 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 331.8 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 184.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 74.6 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 261.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 248.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 192.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 336.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 230.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 290.9 |
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 |
---|---|---|---|
CsHO (mp-642682) | 0.5655 | 0.030 | 3 |
NaHS (mp-634657) | 0.6163 | 0.000 | 3 |
LaClO2 (mp-1078998) | 0.5674 | 0.404 | 3 |
KCN (mp-1077078) | 0.5965 | 0.125 | 3 |
Sr(ClO)2 (mp-1091380) | 0.5770 | 0.353 | 3 |
YbH2ClO2 (mp-979964) | 0.2696 | 0.118 | 4 |
LuH2ClO2 (mp-976349) | 0.2449 | 0.000 | 4 |
XeN2(OF4)2 (mp-23568) | 0.6067 | 0.000 | 4 |
SmH2ClO2 (mp-757145) | 0.2037 | 0.000 | 4 |
LuH2ClO2 (mp-1095529) | 0.1954 | 0.001 | 4 |
NaC (mp-1267) | 0.6305 | 0.225 | 2 |
LaO3 (mp-684706) | 0.5042 | 0.504 | 2 |
CaC2 (mp-1071152) | 0.6675 | 0.981 | 2 |
CrN2 (mp-1015908) | 0.6318 | 0.459 | 2 |
BaC2 (mp-10293) | 0.6252 | 0.147 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 H Cl O |
Final Energy/Atom-5.9498 eV |
Corrected Energy-75.3742 eV
Uncorrected energy = -71.3982 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Corrected energy = -75.3742 eV
|
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)