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-3.512 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. |
Density7.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.184 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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 75.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 73.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 302.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.9 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 196.4 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 209.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 75.5 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 295.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 30.2 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 52.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 136.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 209.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 75.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 287.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 45.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 166.2 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 147.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 184.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 156.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 241.5 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 235.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 110.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 196.4 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 209.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 209.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 110.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 90.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 60.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 75.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 159.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 226.6 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 287.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 136.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 209.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 136.0 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 339.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 235.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 209.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 209.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 147.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 136.0 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 182.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 110.9 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 221.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 235.2 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 271.7 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 279.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 332.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 295.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
170 | 57 | 56 | 0 | 0 | 0 |
57 | 170 | 56 | 0 | 0 | 0 |
56 | 56 | 49 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 66 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | 0.5 | -11.3 | 0 | 0 | 0 |
0.5 | 9.5 | -11.3 | 0 | 0 | 0 |
-11.3 | -11.3 | 45.8 | 0 | 0 | 0 |
0 | 0 | 0 | 39.7 | 0 | 0 |
0 | 0 | 0 | 0 | 39.7 | 0 |
0 | 0 | 0 | 0 | 0 | 15.2 |
Shear Modulus GV38 GPa |
Bulk Modulus KV81 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR49 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH65 GPa |
Elastic Anisotropy3.62 |
Poisson's Ratio0.29 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
DyClO (mp-755323) | 0.0500 | 0.040 | 3 |
TmClO (mp-772222) | 0.0467 | 0.070 | 3 |
PuClO (mp-27981) | 0.0718 | 0.000 | 3 |
YClO (mp-27985) | 0.0645 | 0.047 | 3 |
ThNCl (mp-28065) | 0.0764 | 0.000 | 3 |
K2LiAlP2 (mp-6450) | 0.5489 | 0.000 | 4 |
K2LiGaAs2 (mp-9703) | 0.5213 | 0.000 | 4 |
K2NaInP2 (mp-21511) | 0.5948 | 0.000 | 4 |
K2NaInAs2 (mp-21510) | 0.6307 | 0.000 | 4 |
K2LiInAs2 (mp-505431) | 0.5541 | 0.000 | 4 |
SrAl2 (mp-1071777) | 0.5842 | 0.013 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Cl O |
Final Energy/Atom-6.8724 eV |
Corrected Energy-43.8365 eV
Uncorrected energy = -41.2345 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Corrected energy = -43.8365 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)