Final Magnetic Moment0.003 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-0.179 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density8.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGe7Ir3 + Ge |
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 MauguinP3121 [152] |
HallP 31 2" |
Point Group32 |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationESFD†
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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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.007 | 240.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.008 | 137.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.010 | 240.6 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.010 | 240.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.017 | 248.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.022 | 240.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.033 | 248.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.035 | 198.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.035 | 309.3 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.036 | 171.8 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.040 | 137.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.040 | 103.1 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.044 | 99.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.048 | 309.3 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.048 | 240.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.052 | 240.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.054 | 99.5 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 0.070 | 181.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.077 | 240.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.078 | 240.6 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.079 | 240.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.085 | 181.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.092 | 240.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.095 | 137.5 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 0.102 | 181.3 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 1> | 0.102 | 241.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.105 | 258.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.113 | 241.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.116 | 171.8 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.118 | 274.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.126 | 34.4 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.131 | 274.9 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.131 | 240.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.132 | 149.2 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.144 | 86.1 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.147 | 274.9 |
WSe2 (mp-1821) | <1 0 0> | <1 0 1> | 0.147 | 302.2 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.165 | 240.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.168 | 86.1 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.168 | 172.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.171 | 241.8 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.179 | 274.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 0.183 | 103.1 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.189 | 86.1 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.192 | 240.6 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.197 | 309.3 |
WS2 (mp-224) | <1 0 0> | <1 0 1> | 0.201 | 181.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.207 | 86.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.214 | 172.3 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.216 | 248.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
174 | 78 | 66 | 12 | 0 | 0 |
78 | 174 | 66 | -12 | 0 | 0 |
66 | 66 | 210 | 0 | 0 | 0 |
12 | -12 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 64 | 12 |
0 | 0 | 0 | 0 | 12 | 48 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.8 | -3.1 | -1.5 | -2.1 | 0 | 0 |
-3.1 | 7.8 | -1.5 | 2.1 | 0 | 0 |
-1.5 | -1.5 | 5.7 | 0 | 0 | 0 |
-2.1 | 2.1 | 0 | 16.3 | 0 | 0 |
0 | 0 | 0 | 0 | 16.3 | -4.2 |
0 | 0 | 0 | 0 | -4.2 | 21.8 |
Shear Modulus GV59 GPa |
Bulk Modulus KV109 GPa |
Shear Modulus GR55 GPa |
Bulk Modulus KR108 GPa |
Shear Modulus GVRH57 GPa |
Bulk Modulus KVRH109 GPa |
Elastic Anisotropy0.34 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ce5AgS8 (mp-675643) | 0.6975 | 0.033 | 3 |
Bi2OF4 (mp-753309) | 0.6658 | 0.012 | 3 |
La5AgS8 (mp-37478) | 0.7022 | 0.024 | 3 |
BaSrI4 (mp-754199) | 0.6023 | 0.042 | 3 |
Pr3NF6 (mp-33319) | 0.6820 | 0.057 | 3 |
Sn4Ir (mp-31277) | 0.6413 | 0.000 | 2 |
Sn4Pd (mp-2128) | 0.6721 | 0.000 | 2 |
Mg2Si3 (mp-1073065) | 0.6988 | 0.187 | 2 |
Mg4Si3 (mp-1074292) | 0.6696 | 0.143 | 2 |
Sn4Ir (mp-1080586) | 0.6303 | 0.007 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Ir |
Final Energy/Atom-5.6411 eV |
Corrected Energy-84.6165 eV
-84.6165 eV = -84.6165 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)