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 / Atom0.136 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.136 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToC |
Band Gap4.339 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.000 | 319.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.001 | 54.2 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 1> | 0.001 | 22.1 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.003 | 162.6 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.004 | 88.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.005 | 54.2 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 0.005 | 66.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.008 | 154.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.008 | 63.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.011 | 154.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.011 | 54.2 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 0.011 | 66.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.035 | 63.9 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.048 | 76.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.053 | 54.2 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 0.054 | 66.4 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.060 | 191.7 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.063 | 63.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.064 | 115.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.066 | 108.4 |
WS2 (mp-224) | <1 0 1> | <1 0 0> | 0.069 | 230.0 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.077 | 217.2 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.078 | 115.0 |
CaCO3 (mp-3953) | <1 0 1> | <1 0 0> | 0.081 | 89.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.088 | 54.2 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 0.089 | 66.4 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.119 | 162.6 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 0.122 | 268.3 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.125 | 66.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.127 | 66.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.134 | 115.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.140 | 162.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 0.140 | 76.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 0.142 | 199.2 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.145 | 54.2 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 0.147 | 66.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.152 | 63.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 0.158 | 162.6 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.159 | 22.1 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.166 | 66.4 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 0.181 | 268.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.186 | 325.3 |
SiC (mp-8062) | <1 0 0> | <1 1 1> | 0.198 | 154.9 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.206 | 153.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.210 | 63.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.217 | 22.1 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 0> | 0.221 | 144.6 |
BN (mp-984) | <1 1 1> | <1 1 0> | 0.235 | 271.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.240 | 166.1 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.245 | 162.6 |
* indicates reconstructed surface.
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1054 | 126 | 126 | 0 | 0 | 0 |
126 | 1054 | 126 | 0 | 0 | 0 |
126 | 126 | 1054 | 0 | 0 | 0 |
0 | 0 | 0 | 562 | 0 | 0 |
0 | 0 | 0 | 0 | 562 | 0 |
0 | 0 | 0 | 0 | 0 | 562 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1.0 | -0.1 | -0.1 | 0.0 | 0.0 | 0.0 |
-0.1 | 1.0 | -0.1 | -0.0 | 0.0 | -0.0 |
-0.1 | -0.1 | 1.0 | 0.0 | -0.0 | 0.0 |
0.0 | -0.0 | 0.0 | 1.8 | -0.0 | 0.0 |
0.0 | 0.0 | -0.0 | -0.0 | 1.8 | -0.0 |
0.0 | -0.0 | 0.0 | 0.0 | -0.0 | 1.8 |
Shear Modulus GV523 GPa |
Bulk Modulus KV436 GPa |
Shear Modulus GR518 GPa |
Bulk Modulus KR436 GPa |
Shear Modulus GVRH520 GPa |
Bulk Modulus KVRH436 GPa |
Elastic Anisotropy0.04 |
Poisson's Ratio0.07 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.83 | 0.00 | 0.00 |
0.00 | 5.83 | 0.00 |
0.00 | 0.00 | 5.83 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.83 | 0.00 | 0.00 |
0.00 | 5.83 | 0.00 |
0.00 | 0.00 | 5.83 |
Polycrystalline dielectric constant
εpoly∞
5.83
|
Polycrystalline dielectric constant
εpoly
5.83
|
Refractive Index n2.41 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Zn3CrS4 (mp-1080726) | 0.0175 | 0.324 | 3 |
Zn3CrSe4 (mp-1095028) | 0.0124 | 0.123 | 3 |
Zn3CrTe4 (mp-1087545) | 0.0105 | 0.115 | 3 |
CdSnSb2 (mp-10063) | 0.0250 | 0.000 | 3 |
GaCuS2 (mp-5238) | 0.0192 | 0.000 | 3 |
FeCu2GeS4 (mp-917359) | 0.0383 | 0.185 | 4 |
CoCu2GeS4 (mp-6498) | 0.0382 | 0.055 | 4 |
CoCu2GeS4 (mp-560428) | 0.0476 | 0.055 | 4 |
FeCu2GeS4 (mp-22053) | 0.0260 | 0.185 | 4 |
FeCu2GeSe4 (mp-1087471) | 0.0871 | 0.035 | 4 |
TcC (mp-1009848) | 0.0000 | 0.557 | 2 |
PdC (mp-1009538) | 0.0000 | 1.213 | 2 |
MgAl (mp-1038818) | 0.0000 | 0.913 | 2 |
CaSe (mp-1008223) | 0.0000 | 0.258 | 2 |
AgN (mp-1009766) | 0.0000 | 1.538 | 2 |
O2 (mp-1057818) | 0.0000 | 1.882 | 1 |
Si (mp-149) | 0.0000 | 0.000 | 1 |
Sn (mp-117) | 0.0000 | 0.000 | 1 |
Ge (mp-32) | 0.0000 | 0.000 | 1 |
Se (mp-12771) | 0.0000 | 0.514 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C |
Final Energy/Atom-9.0904 eV |
Corrected Energy-18.1807 eV
Uncorrected energy = -18.1807 eV
Corrected energy = -18.1807 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)