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-0.715 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. |
Density3.70 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2S + H8S5N2 + WS2 + H8W(S2N)2 |
Band Gap1.801 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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 337.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 332.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 199.4 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 204.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 265.8 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 136.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 285.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 96.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 132.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 289.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 66.5 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 337.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 285.8 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 48.3 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 289.6 |
TePb (mp-19717) | <1 1 0> | <1 1 1> | 190.5 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 68.3 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 241.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 193.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 289.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 265.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | 241.3 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 337.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 285.8 |
CdTe (mp-406) | <1 1 0> | <1 1 1> | 190.5 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 337.8 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | 285.8 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 144.8 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 199.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 204.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 332.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 96.5 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 1> | 164.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 48.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 289.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 337.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 332.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 66.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 48.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 332.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 337.8 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 337.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 241.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 164.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 48.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 332.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 66.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 332.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 265.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
64 | 3 | 3 | 0 | 0 | 0 |
3 | 14 | -0 | -0 | 0 | 0 |
3 | -0 | 14 | 0 | 0 | 0 |
0 | -0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.9 | -3.1 | -3.1 | -0.0 | -0.0 | -0.0 |
-3.1 | 73.1 | 2.4 | 6.2 | -0.0 | -0.0 |
-3.1 | 2.4 | 73.1 | -6.2 | -0.0 | 0.0 |
-0.0 | 6.2 | -6.2 | 189.9 | -0.0 | -0.0 |
-0.0 | -0.0 | -0.0 | -0.0 | 109.3 | 0.0 |
-0.0 | -0.0 | 0.0 | -0.0 | 0.0 | 109.3 |
Shear Modulus GV10 GPa |
Bulk Modulus KV11 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR6 GPa |
Shear Modulus GVRH9 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy2.34 |
Poisson's Ratio0.11 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.04524 | -0.04524 | -0.08105 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00339 | 0.01997 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.01997 | 0.00339 |
Piezoelectric Modulus ‖eij‖max0.10325 C/m2 |
Crystallographic Direction vmax |
---|
1.00000 |
0.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.71 | 0.00 | 0.00 |
0.00 | 4.40 | 0.00 |
0.00 | 0.00 | 4.40 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.33 | 0.00 | 0.00 |
0.00 | 6.77 | 0.00 |
0.00 | 0.00 | 6.77 |
Polycrystalline dielectric constant
εpoly∞
4.84
|
Polycrystalline dielectric constant
εpoly
6.63
|
Refractive Index n2.20 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cs4CO4 (mp-645330) | 0.4229 | 0.230 | 3 |
Cs3NO4 (mp-778950) | 0.4842 | 0.023 | 3 |
K4CO4 (mp-551561) | 0.4086 | 0.189 | 3 |
Cs4CO4 (mp-561834) | 0.3917 | 0.210 | 3 |
CsPO4 (mp-1095630) | 0.4636 | 0.232 | 3 |
Rb5SiHO5 (mp-861513) | 0.6629 | 0.000 | 4 |
KP(HO)2 (mp-642648) | 0.5549 | 0.000 | 4 |
BP(IBr)3 (mp-567433) | 0.6427 | 0.000 | 4 |
KBCF6 (mp-559721) | 0.6580 | 0.200 | 4 |
H4NClO4 (mp-698084) | 0.5925 | 0.350 | 4 |
SiBr2 (mp-504902) | 0.5404 | 0.039 | 2 |
OsO4 (mp-551905) | 0.6074 | 0.001 | 2 |
SiI2 (mp-541053) | 0.5278 | 0.026 | 2 |
VCl4 (mp-570763) | 0.5213 | 0.004 | 2 |
CBr4 (mp-680422) | 0.6066 | 0.210 | 2 |
FeH24C8(NCl2)2 (mp-600165) | 0.5588 | 0.139 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.6640 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.6297 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.6177 | 0.554 | 5 |
GaH12C4NCl3 (mp-600257) | 0.7154 | 0.080 | 5 |
BH11C4NClF4 (mp-559235) | 0.6551 | 0.113 | 6 |
BH11C4BrNF4 (mp-554318) | 0.6578 | 0.111 | 6 |
KSn2H36C12(Se2N)3 (mp-708999) | 0.7078 | 0.088 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ag H W_pv S N |
Final Energy/Atom-5.3145 eV |
Corrected Energy-61.1132 eV
-61.1132 eV = -58.4593 eV (uncorrected energy) - 2.6538 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)