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-0.810 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. |
Density8.70 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 0.008 | 131.9 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.013 | 163.3 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 0.015 | 81.7 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.017 | 216.7 |
SiC (mp-11714) | <1 0 1> | <1 1 0> | 0.022 | 129.1 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 0.024 | 329.9 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.028 | 122.5 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.030 | 33.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 0.031 | 138.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 0.031 | 329.9 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 0.035 | 313.0 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.035 | 33.0 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 0.039 | 296.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 0.040 | 163.3 |
CdWO4 (mp-19387) | <1 1 1> | <1 1 0> | 0.041 | 258.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.042 | 230.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.051 | 163.3 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.052 | 248.8 |
GaAs (mp-2534) | <1 1 1> | <1 1 0> | 0.054 | 172.2 |
SiC (mp-7631) | <1 1 1> | <1 0 0> | 0.062 | 164.9 |
ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 0.064 | 172.2 |
Ge (mp-32) | <1 1 1> | <1 1 0> | 0.069 | 172.2 |
Ge (mp-32) | <1 0 0> | <0 1 1> | 0.075 | 329.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.080 | 98.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 0.094 | 122.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 0.104 | 197.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.104 | 138.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 1 0> | 0.115 | 138.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.120 | 164.9 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.139 | 81.7 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 0> | 0.144 | 138.2 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 0.145 | 172.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 0.154 | 193.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.160 | 313.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 0.169 | 164.9 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 0> | 0.176 | 263.9 |
GaTe (mp-542812) | <1 1 0> | <0 0 1> | 0.176 | 192.6 |
ZnO (mp-2133) | <1 0 1> | <0 1 0> | 0.183 | 138.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 0.184 | 204.2 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.185 | 164.9 |
KCl (mp-23193) | <1 0 0> | <1 1 1> | 0.192 | 246.6 |
ZnO (mp-2133) | <1 1 0> | <0 0 1> | 0.200 | 120.4 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 0.210 | 285.9 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 0.212 | 359.4 |
NaCl (mp-22862) | <1 1 0> | <0 1 1> | 0.214 | 183.3 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 0.217 | 82.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.220 | 197.3 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.228 | 122.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.229 | 192.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 1 0> | 0.242 | 301.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
227 | 133 | 136 | 0 | 0 | 0 |
133 | 176 | 122 | 0 | 0 | 0 |
136 | 122 | 242 | 0 | 0 | 0 |
0 | 0 | 0 | 64 | 0 | 0 |
0 | 0 | 0 | 0 | 48 | 0 |
0 | 0 | 0 | 0 | 0 | 50 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.8 | -4.9 | -2.4 | 0 | 0 | 0 |
-4.9 | 11.6 | -3.1 | 0 | 0 | 0 |
-2.4 | -3.1 | 7.1 | 0 | 0 | 0 |
0 | 0 | 0 | 15.7 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | 0 |
0 | 0 | 0 | 0 | 0 | 20.1 |
Shear Modulus GV49 GPa |
Bulk Modulus KV159 GPa |
Shear Modulus GR47 GPa |
Bulk Modulus KR154 GPa |
Shear Modulus GVRH48 GPa |
Bulk Modulus KVRH156 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.36 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeGaPd2 (mp-639863) | 0.7287 | 0.000 | 3 |
Sc(FeSi)2 (mp-505554) | 0.7490 | 0.000 | 3 |
HfIr (mp-1007786) | 0.3508 | 0.000 | 2 |
HfCo (mp-1064981) | 0.4674 | 0.001 | 2 |
HfPd (mp-1007692) | 0.5033 | 0.000 | 2 |
TiNi (mp-1067248) | 0.5335 | 0.002 | 2 |
ZrPd (mp-13495) | 0.5161 | 0.000 | 2 |
Si (mp-1001113) | 0.5907 | 0.488 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Rh_pv |
Final Energy/Atom-8.7530 eV |
Corrected Energy-70.0242 eV
-70.0242 eV = -70.0242 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)