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-0.426 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density0.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2S |
Band Gap3.543 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 MauguinI41/acd [142] |
HallI 4bw 2aw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 81.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 110.4 |
BaF2 (mp-1029) | <1 1 1> | <1 0 1> | 137.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.2 |
InAs (mp-20305) | <1 0 0> | <1 1 0> | 156.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 110.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 137.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.4 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 175.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.2 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.4 |
PbSe (mp-2201) | <1 1 1> | <1 0 1> | 137.0 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 162.4 |
Au (mp-81) | <1 0 0> | <1 1 0> | 156.1 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 110.4 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 1 0> | 156.1 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 243.6 |
GaSb (mp-1156) | <1 0 0> | <1 1 0> | 156.1 |
GaSb (mp-1156) | <1 1 1> | <1 0 1> | 137.0 |
SrTiO3 (mp-4651) | <0 0 1> | <1 1 0> | 156.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.2 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 110.4 |
Cu (mp-30) | <1 1 1> | <1 0 1> | 137.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 220.7 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 156.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 1> | 137.0 |
PbSe (mp-2201) | <1 0 0> | <1 1 0> | 156.1 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 110.4 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 81.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 220.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 156.1 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 137.0 |
Au (mp-81) | <1 1 0> | <1 0 0> | 220.7 |
CdSe (mp-2691) | <1 0 0> | <1 1 0> | 156.1 |
CdSe (mp-2691) | <1 1 1> | <1 0 1> | 137.0 |
C (mp-48) | <0 0 1> | <1 0 1> | 137.0 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 162.4 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 243.6 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 110.4 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 110.4 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 220.7 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 162.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 1> | 137.0 |
Fe2O3 (mp-24972) | <1 1 0> | <0 0 1> | 243.6 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 156.1 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 110.4 |
ZnTe (mp-2176) | <1 1 1> | <1 0 1> | 137.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.08 | 0.00 | 0.00 |
0.00 | 2.08 | 0.00 |
0.00 | 0.00 | 2.07 |
Dielectric Tensor εij (total) |
||
---|---|---|
3.49 | 0.00 | 0.00 |
0.00 | 3.49 | 0.00 |
0.00 | 0.00 | 2.22 |
Polycrystalline dielectric constant
εpoly∞
2.07
|
Polycrystalline dielectric constant
εpoly
3.06
|
Refractive Index n1.44 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H4N2O3 (mp-626155) | 0.7383 | 0.615 | 3 |
H4N2O3 (mp-625619) | 0.7360 | 0.953 | 3 |
H4N2O3 (mp-626006) | 0.7249 | 0.711 | 3 |
KH2N (mp-24428) | 0.6190 | 0.000 | 3 |
LiH2N (mp-1087524) | 0.6865 | 0.096 | 3 |
KCa(H2N)3 (mp-720856) | 0.7497 | 0.000 | 4 |
H2S (mp-721582) | 0.5291 | 0.012 | 2 |
H2S (mp-696805) | 0.4427 | 0.000 | 2 |
H2S (mp-33024) | 0.3952 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H S |
Final Energy/Atom-3.7434 eV |
Corrected Energy-95.1496 eV
-95.1496 eV = -89.8419 eV (uncorrected energy) - 5.3077 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)