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-3.039 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density7.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoHO2 |
Band Gap4.759 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 211.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 209.5 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 110.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 178.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 133.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 57.1 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 133.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 152.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 130.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 330.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 135.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 229.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 118.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 130.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 118.3 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 133.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 57.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 133.3 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 152.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 219.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 95.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 261.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 125.7 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 229.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 95.2 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 130.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 183.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 53.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 190.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 321.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 1> | 345.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 330.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 135.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 67.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 147.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 135.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 106.0 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 202.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 229.2 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 50.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 157.1 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 147.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 185.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 344.4 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 67.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 209.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 57.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 86 | 68 | 0 | 0 | 0 |
86 | 167 | 71 | 0 | 0 | 0 |
68 | 71 | 241 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 86 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.4 | -4.2 | -1.4 | 0 | 0 | 0 |
-4.2 | 8.7 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 19.2 | 0 | 0 |
0 | 0 | 0 | 0 | 18.7 | 0 |
0 | 0 | 0 | 0 | 0 | 11.6 |
Shear Modulus GV61 GPa |
Bulk Modulus KV113 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR111 GPa |
Shear Modulus GVRH58 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.28 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.30535 |
0.45415 | 0.96266 | 0.05952 | 0.00000 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max1.06607 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.53 | 0.00 | 0.00 |
0.00 | 3.65 | 0.00 |
0.00 | 0.00 | 3.71 |
Dielectric Tensor εij (total) |
||
---|---|---|
11.86 | 0.00 | 0.00 |
0.00 | 14.12 | 0.00 |
0.00 | 0.00 | 14.54 |
Polycrystalline dielectric constant
εpoly∞
3.63
|
Polycrystalline dielectric constant
εpoly
13.51
|
Refractive Index n1.90 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
GaHO2 (mp-23803) | 0.2198 | 0.015 | 3 |
DyHO2 (mp-777422) | 0.0084 | 0.008 | 3 |
TmHO2 (mp-768422) | 0.2013 | 0.010 | 3 |
YHO2 (mp-754117) | 0.0474 | 0.019 | 3 |
LuHO2 (mp-753947) | 0.0408 | 0.012 | 3 |
CuHOF (mp-24242) | 0.5426 | 0.025 | 4 |
Ca2BHN2 (mp-24266) | 0.5966 | 0.000 | 4 |
NaCSN (mp-6633) | 0.4570 | 0.000 | 4 |
Hg2C2N2O (mp-560574) | 0.5811 | 0.482 | 4 |
Ca2BN2F (mp-10233) | 0.6076 | 0.000 | 4 |
PWC5Br3O5 (mp-683598) | 0.7035 | 0.551 | 5 |
Rb2PtC4(BrN2)2 (mp-571526) | 0.7064 | 0.219 | 5 |
K2PtC4(BrN2)2 (mp-568299) | 0.7215 | 0.225 | 5 |
CrPC5Br3O5 (mp-615503) | 0.6604 | 0.542 | 5 |
Ge2RuC4(Cl3O2)2 (mp-652274) | 0.6116 | 0.109 | 5 |
K3WC4N4OF (mp-651173) | 0.6987 | 0.255 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 H O |
Final Energy/Atom-7.1178 eV |
Corrected Energy-59.7513 eV
-59.7513 eV = -56.9421 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)
|
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)