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-1.122 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density7.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHoTe3 + Ho2Te3 |
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 MauguinP4/nmm [129] |
HallP 4ab 2ab 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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] |
---|---|---|---|
KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 295.5 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | 222.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 98.5 |
InP (mp-20351) | <1 0 0> | <1 1 1> | 177.2 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 157.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 55.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 256.1 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 55.7 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 334.2 |
MgF2 (mp-1249) | <0 0 1> | <1 1 1> | 177.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 137.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 157.5 |
C (mp-48) | <1 0 0> | <1 0 1> | 308.2 |
InSb (mp-20012) | <1 0 0> | <1 1 1> | 177.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 137.9 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 308.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 88.1 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 278.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 220.2 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 256.1 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 177.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 352.3 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 334.2 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 275.7 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 157.5 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 278.5 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 157.5 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 222.8 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 167.1 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 222.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 167.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 256.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 216.7 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 308.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 220.2 |
BN (mp-984) | <1 0 0> | <1 0 1> | 308.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 308.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 55.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 196.9 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 157.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 278.5 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 39.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 78.8 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 177.2 |
PbS (mp-21276) | <1 0 0> | <1 1 1> | 177.2 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 256.1 |
C (mp-66) | <1 1 1> | <1 0 0> | 157.5 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 197.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 118.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
88 | 60 | 31 | 0 | 0 | 0 |
60 | 88 | 31 | 0 | 0 | 0 |
31 | 31 | 114 | 0 | 0 | 0 |
0 | 0 | 0 | 25 | 0 | 0 |
0 | 0 | 0 | 0 | 25 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21.7 | -14.1 | -2.1 | 0 | 0 | 0 |
-14.1 | 21.7 | -2.1 | 0 | 0 | 0 |
-2.1 | -2.1 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 39.3 | 0 | 0 |
0 | 0 | 0 | 0 | 39.3 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Shear Modulus GV26 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR23 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH25 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy0.65 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USbTe (mp-7935) | 0.2437 | 0.000 | 3 |
ThAsSe (mp-1019357) | 0.1380 | 0.000 | 3 |
ThBiTe (mp-1019362) | 0.2683 | 0.000 | 3 |
ThSbTe (mp-1019361) | 0.1773 | 0.000 | 3 |
ThPS (mp-12876) | 0.1448 | 0.000 | 3 |
TbTe2 (mp-1019324) | 0.0244 | 0.037 | 2 |
ErTe2 (mp-1018692) | 0.0106 | 0.068 | 2 |
DyTe2 (mp-1018679) | 0.0285 | 0.047 | 2 |
TmTe2 (mp-1072729) | 0.0404 | 0.078 | 2 |
YTe2 (mp-1077365) | 0.0423 | 0.050 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Te |
Final Energy/Atom-4.7453 eV |
Corrected Energy-28.4717 eV
-28.4717 eV = -28.4717 eV (uncorrected energy)
|
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)