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-1.554 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.020 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. |
Density7.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToDy6Se11 + Se |
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 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 215.4 |
C (mp-48) | <1 1 1> | <1 1 0> | 240.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 188.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 237.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 192.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 254.0 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 237.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 281.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 82.9 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 302.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 96.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.3 |
C (mp-48) | <1 0 0> | <1 0 0> | 305.6 |
C (mp-48) | <1 0 1> | <0 0 1> | 99.4 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 271.6 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 248.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 232.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 192.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 48.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 67.9 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 144.1 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 101.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 248.6 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 226.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 305.6 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 302.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 149.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 33.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 48.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 82.9 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 305.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 298.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 264.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 314.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 192.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 305.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 336.1 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 232.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 165.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 149.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 33.1 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 237.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 16.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 82.9 |
InP (mp-20351) | <1 1 1> | <1 0 0> | 237.7 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 314.8 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 288.1 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 248.6 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 132.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
129 | 67 | 43 | 0 | 0 | 0 |
67 | 129 | 43 | 0 | 0 | 0 |
43 | 43 | 140 | 0 | 0 | 0 |
0 | 0 | 0 | 37 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11 | -5.1 | -1.8 | 0 | 0 | 0 |
-5.1 | 11 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 8.2 | 0 | 0 | 0 |
0 | 0 | 0 | 27.3 | 0 | 0 |
0 | 0 | 0 | 0 | 27.3 | 0 |
0 | 0 | 0 | 0 | 0 | 81.1 |
Shear Modulus GV34 GPa |
Bulk Modulus KV78 GPa |
Shear Modulus GR27 GPa |
Bulk Modulus KR78 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH78 GPa |
Elastic Anisotropy1.29 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
USbTe (mp-7935) | 0.1667 | 0.000 | 3 |
ThAsSe (mp-1019357) | 0.1869 | 0.000 | 3 |
ThBiTe (mp-1019362) | 0.1594 | 0.000 | 3 |
NpSbTe (mp-1018824) | 0.1455 | 0.000 | 3 |
ThPS (mp-12876) | 0.1450 | 0.000 | 3 |
ErSe2 (mp-9978) | 0.0126 | 0.041 | 2 |
TbSe2 (mp-1025077) | 0.0103 | 0.020 | 2 |
HoSe2 (mp-1018728) | 0.0046 | 0.028 | 2 |
ErS2 (mp-1018687) | 0.0151 | 0.053 | 2 |
TmSe2 (mp-1072474) | 0.0182 | 0.055 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Dy_3 Se |
Final Energy/Atom-5.4204 eV |
Corrected Energy-32.5226 eV
-32.5226 eV = -32.5226 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)