Final Magnetic Moment0.016 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-0.483 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. |
Density6.11 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
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] |
---|---|---|---|---|
CsI (mp-614603) | <1 1 0> | <0 1 1> | 0.015 | 87.3 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 0.017 | 203.8 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.020 | 151.6 |
Fe2O3 (mp-24972) | <1 0 0> | <0 1 0> | 0.021 | 285.4 |
SrTiO3 (mp-4651) | <1 0 0> | <0 1 1> | 0.039 | 87.3 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 0.040 | 174.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 0.041 | 194.8 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 0.043 | 259.7 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.055 | 151.6 |
Au (mp-81) | <1 0 0> | <1 1 0> | 0.066 | 259.7 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 0.071 | 261.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.074 | 129.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.075 | 77.2 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.095 | 151.6 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.096 | 194.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 0.096 | 244.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 0.097 | 326.2 |
CaF2 (mp-2741) | <1 0 0> | <0 1 0> | 0.097 | 122.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 0.099 | 252.6 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 0> | 0.099 | 324.6 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.108 | 194.8 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.111 | 184.5 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.115 | 231.6 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.116 | 122.3 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 0.117 | 326.2 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 1> | 0.117 | 87.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 1 0> | 0.118 | 81.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 0.118 | 87.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.119 | 324.6 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.119 | 201.7 |
GaP (mp-2490) | <1 0 0> | <0 1 0> | 0.121 | 122.3 |
TiO2 (mp-390) | <0 0 1> | <0 1 0> | 0.121 | 244.6 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.121 | 184.5 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 0.130 | 87.3 |
MgF2 (mp-1249) | <1 0 1> | <0 1 1> | 0.131 | 261.9 |
CaF2 (mp-2741) | <1 1 0> | <0 1 1> | 0.132 | 87.3 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.135 | 308.8 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 0.135 | 276.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.136 | 324.6 |
BaTiO3 (mp-5986) | <0 0 1> | <0 1 0> | 0.139 | 285.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.141 | 122.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 0> | 0.144 | 129.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 0.145 | 231.6 |
Ge (mp-32) | <1 1 0> | <0 1 0> | 0.146 | 326.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 0.153 | 194.8 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.156 | 122.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 0.159 | 203.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.162 | 231.6 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.163 | 324.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 0.164 | 202.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
155 | 66 | 63 | 0 | 0 | 0 |
66 | 100 | 52 | 0 | 0 | 0 |
63 | 52 | 167 | 0 | 0 | 0 |
0 | 0 | 0 | 42 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.5 | -5.3 | -1.9 | 0 | 0 | 0 |
-5.3 | 15 | -2.7 | 0 | 0 | 0 |
-1.9 | -2.7 | 7.5 | 0 | 0 | 0 |
0 | 0 | 0 | 23.7 | 0 | 0 |
0 | 0 | 0 | 0 | 19.4 | 0 |
0 | 0 | 0 | 0 | 0 | 34.5 |
Shear Modulus GV41 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR82 GPa |
Shear Modulus GVRH39 GPa |
Bulk Modulus KVRH85 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.30 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoGa2Pd (mp-982511) | 0.6016 | 0.000 | 3 |
TbGa2Pd (mp-972423) | 0.5840 | 0.000 | 3 |
EuGa3Co2 (mp-22545) | 0.2409 | 0.000 | 3 |
YbFeGe (mp-628705) | 0.5993 | 0.205 | 3 |
YGa2Pd (mp-1079075) | 0.6092 | 0.000 | 3 |
CeZn3 (mp-640118) | 0.5432 | 0.001 | 2 |
BaZn5 (mp-303) | 0.6235 | 0.000 | 2 |
Mg4Si3 (mp-1074518) | 0.6506 | 0.175 | 2 |
SrZn5 (mp-1435) | 0.4955 | 0.000 | 2 |
Mg3Si2 (mp-1075851) | 0.6603 | 0.197 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Ga_d Ni_pv |
Final Energy/Atom-4.2569 eV |
Corrected Energy-51.0826 eV
Uncorrected energy = -51.0826 eV
Corrected energy = -51.0826 eV
|
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)