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-0.608 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.027 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. |
Density7.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHfTe5 + HfTe2 |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|
C (mp-48) | <1 1 0> | <1 0 1> | 100.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 258.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 295.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 295.4 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 267.9 |
C (mp-48) | <0 0 1> | <1 0 0> | 205.9 |
C (mp-48) | <1 0 0> | <1 0 -1> | 178.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 164.6 |
C (mp-48) | <1 1 1> | <0 0 1> | 305.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 94.1 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 164.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 288.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 282.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 288.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 258.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 223.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 147.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 197.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 200.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 288.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 94.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 312.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 258.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 223.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 47.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 44.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 223.3 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 70.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 117.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 -1> | 227.5 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 221.6 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 316.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 211.6 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 178.6 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 94.1 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 258.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 211.6 |
CdWO4 (mp-19387) | <1 1 1> | <1 0 0> | 205.9 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 178.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 188.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 94.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 164.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 221.6 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 205.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 188.1 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 245.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 221.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 164.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 -1> | 223.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 94.1 |
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 |
---|---|---|---|
Rb(ThSe3)2 (mp-9523) | 0.6195 | 0.000 | 3 |
HfSiTe (mp-13963) | 0.6331 | 0.000 | 3 |
K(USe3)2 (mp-12414) | 0.6527 | 0.000 | 3 |
ZrSiTe (mp-19917) | 0.6501 | 0.000 | 3 |
U2TlSe6 (mp-1078777) | 0.6720 | 0.000 | 3 |
CeMnSbO (mp-542723) | 0.5268 | 0.108 | 4 |
LaMnSbO (mp-18745) | 0.5329 | 0.043 | 4 |
SmMnSbO (mp-510488) | 0.4856 | 0.090 | 4 |
NdMnSbO (mp-18755) | 0.5000 | 0.068 | 4 |
NdZnSbO (mp-12516) | 0.5587 | 0.000 | 4 |
UTe3 (mp-8357) | 0.3111 | 0.042 | 2 |
HfSe3 (mp-15622) | 0.3402 | 0.000 | 2 |
ZrTe3 (mp-2089) | 0.1908 | 0.000 | 2 |
ZrSe3 (mp-1683) | 0.3796 | 0.000 | 2 |
UTe3 (mp-568948) | 0.2970 | 0.042 | 2 |
Nd5Fe5As5O4F (mp-698941) | 0.6749 | 0.161 | 5 |
Ce8Fe8As8O7F (mp-705511) | 0.6798 | 0.099 | 5 |
SrNd7Fe8(AsO)8 (mp-705458) | 0.5946 | 0.208 | 5 |
Sm6Fe6As6O5F (mp-697821) | 0.6287 | 0.170 | 5 |
SrNd5Fe6(AsO)6 (mp-694989) | 0.6113 | 0.154 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Te |
Final Energy/Atom-5.4548 eV |
Corrected Energy-43.6382 eV
-43.6382 eV = -43.6382 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)