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-1.479 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density2.43 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCS14 + Ho2H4CO7 + H5CNO3 + Ho2(SO4)3 + H2O + C |
Band Gap5.478 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 1 0> | <0 0 1> | 110.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 169.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 169.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 169.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 169.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 110.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 220.8 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 162.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 220.8 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 118.9 |
BN (mp-984) | <1 0 1> | <0 1 1> | 162.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 110.4 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 169.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 128.4 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 220.8 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 220.8 |
PbSe (mp-2201) | <1 1 0> | <1 0 1> | 169.3 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 110.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 220.8 |
Si (mp-149) | <1 1 0> | <1 0 1> | 169.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 256.7 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 220.8 |
WSe2 (mp-1821) | <1 1 0> | <1 1 0> | 175.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 1> | 169.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 1> | 169.3 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 175.0 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 118.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 220.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 0 1> | 169.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 128.4 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 110.4 |
GaP (mp-2490) | <1 1 0> | <1 0 1> | 169.3 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 128.4 |
TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 110.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 237.8 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 1> | 169.3 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 220.8 |
Au (mp-81) | <1 1 0> | <0 0 1> | 220.8 |
Au (mp-81) | <1 1 1> | <0 1 0> | 118.9 |
TiO2 (mp-390) | <0 0 1> | <1 1 0> | 175.0 |
CsI (mp-614603) | <1 1 0> | <1 0 1> | 169.3 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 110.4 |
CaF2 (mp-2741) | <1 1 0> | <1 0 1> | 169.3 |
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 |
---|---|---|---|
Dy2H16S3O20 (mp-850292) | 0.4924 | 0.023 | 4 |
GdP2H9O11 (mp-601302) | 0.4709 | 0.042 | 4 |
Tb2H16S3O20 (mp-542222) | 0.4994 | 0.010 | 4 |
Y2H16S3O20 (mp-542271) | 0.5414 | 0.012 | 4 |
Nd2H16S3O20 (mp-24445) | 0.5330 | 0.002 | 4 |
HoPH5CO7 (mp-557828) | 0.5260 | 0.119 | 5 |
ErPH5CO7 (mp-558204) | 0.5232 | 0.120 | 5 |
EuPH5CO7 (mp-555522) | 0.5066 | 0.120 | 5 |
NdPH5CO7 (mp-556305) | 0.5171 | 0.112 | 5 |
GdPH5CO7 (mp-556657) | 0.5236 | 0.115 | 5 |
TbAgH2C2SO9 (mp-866806) | 0.6599 | 0.048 | 6 |
DyAgH2C2SO9 (mp-866657) | 0.6673 | 0.055 | 6 |
Re2H6PbC(NO5)2 (mp-720266) | 0.6470 | 0.029 | 6 |
Zr2H16SN3(O2F3)3 (mp-696994) | 0.6349 | 0.002 | 6 |
CaRe2H6C(NO5)2 (mp-696020) | 0.4970 | 0.031 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 H C S N O |
Final Energy/Atom-5.6176 eV |
Corrected Energy-803.0061 eV
-803.0061 eV = -763.9885 eV (uncorrected energy) - 39.0176 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)