Final Magnetic Moment0.001 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-0.377 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density10.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.023 | 246.9 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.035 | 329.6 |
Ga2O3 (mp-886) | <0 1 0> | <1 0 0> | 0.041 | 141.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 1> | 0.043 | 168.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.048 | 123.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 0.069 | 34.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.082 | 174.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 0.094 | 329.6 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.096 | 232.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 0.107 | 336.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.112 | 222.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.122 | 197.5 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.128 | 24.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.128 | 47.1 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.130 | 222.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 0.136 | 197.5 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.136 | 42.0 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 0.137 | 126.1 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.138 | 265.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.142 | 123.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 0.144 | 336.2 |
Mg (mp-153) | <1 1 1> | <0 1 0> | 0.162 | 272.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.166 | 47.1 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.172 | 321.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 0> | 0.174 | 306.0 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.174 | 172.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.175 | 172.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 0.178 | 136.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.193 | 123.5 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.202 | 47.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.204 | 24.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.205 | 172.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.209 | 47.1 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.218 | 98.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 1 0> | 0.219 | 232.3 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.224 | 188.3 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.227 | 123.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.228 | 47.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.232 | 47.1 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 0.237 | 188.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 0.238 | 94.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.241 | 238.0 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.248 | 170.0 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.254 | 98.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 0.264 | 272.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.264 | 188.3 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.270 | 172.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.276 | 148.1 |
GaTe (mp-542812) | <1 0 0> | <0 1 0> | 0.283 | 136.0 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.299 | 49.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | 121 | 139 | 0 | 0 | 0 |
121 | 277 | 148 | 0 | 0 | 0 |
139 | 148 | 268 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 60 | 0 |
0 | 0 | 0 | 0 | 0 | 47 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.9 | -2 | -3.5 | 0 | 0 | 0 |
-2 | 5.6 | -2.1 | 0 | 0 | 0 |
-3.5 | -2.1 | 6.7 | 0 | 0 | 0 |
0 | 0 | 0 | 23.5 | 0 | 0 |
0 | 0 | 0 | 0 | 16.6 | 0 |
0 | 0 | 0 | 0 | 0 | 21.2 |
Shear Modulus GV52 GPa |
Bulk Modulus KV173 GPa |
Shear Modulus GR50 GPa |
Bulk Modulus KR166 GPa |
Shear Modulus GVRH51 GPa |
Bulk Modulus KVRH169 GPa |
Elastic Anisotropy0.23 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
KAg3Se2 (mp-9782) | 0.7105 | 0.000 | 3 |
Tl3AgTe2 (mp-650442) | 0.7082 | 0.000 | 3 |
KSm2Cl5 (mp-568044) | 0.7267 | 0.091 | 3 |
RbAg3Se2 (mp-10477) | 0.7369 | 0.000 | 3 |
YbGaNi (mp-1095431) | 0.7185 | 0.000 | 3 |
SiRh2 (mp-20418) | 0.2536 | 0.000 | 2 |
Ca2In (mp-20669) | 0.2713 | 0.004 | 2 |
GeRh2 (mp-22585) | 0.2257 | 0.000 | 2 |
Yb2Tl (mp-569605) | 0.2028 | 0.008 | 2 |
Yb2In (mp-581760) | 0.2880 | 0.021 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Rh_pv |
Final Energy/Atom-6.6460 eV |
Corrected Energy-79.7520 eV
-79.7520 eV = -79.7520 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)