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 OrderingAFM |
Formation Energy / Atom-2.381 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. |
Density4.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.434 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <0 0 1> | 0.000 | 202.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.001 | 89.9 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.002 | 157.2 |
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.003 | 157.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.004 | 157.2 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.009 | 67.4 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.014 | 67.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.014 | 67.4 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.024 | 157.2 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.027 | 67.4 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.031 | 89.9 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.049 | 67.4 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.056 | 22.5 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.061 | 292.0 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.063 | 140.3 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.071 | 202.2 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.072 | 269.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.083 | 210.5 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.094 | 280.7 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.107 | 157.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.116 | 157.2 |
Fe2O3 (mp-24972) | <1 1 0> | <1 1 0> | 0.138 | 121.5 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.138 | 70.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.140 | 359.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.140 | 269.6 |
Fe2O3 (mp-24972) | <1 1 1> | <1 1 1> | 0.141 | 123.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 0.145 | 269.6 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 1> | 0.146 | 73.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.149 | 269.6 |
ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 0.150 | 269.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.152 | 336.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.153 | 269.6 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.154 | 269.6 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.155 | 336.9 |
C (mp-66) | <1 1 0> | <0 0 1> | 0.167 | 89.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.167 | 202.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.170 | 67.4 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.171 | 22.5 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.179 | 67.4 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.198 | 22.5 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.217 | 292.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.217 | 157.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.219 | 89.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.223 | 67.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.229 | 67.4 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.233 | 243.1 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.233 | 140.3 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.234 | 359.4 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.242 | 247.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.245 | 22.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
348 | 142 | 137 | -8 | 0 | 0 |
142 | 348 | 137 | 8 | 0 | 0 |
137 | 137 | 308 | 0 | 0 | 0 |
-8 | 8 | 0 | 136 | 0 | 0 |
0 | 0 | 0 | 0 | 136 | -8 |
0 | 0 | 0 | 0 | -8 | 103 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.8 | -1.1 | -1.2 | 0.3 | 0.0 | 0.0 |
-1.1 | 3.8 | -1.2 | -0.3 | 0.0 | 0.0 |
-1.2 | -1.2 | 4.3 | 0.0 | -0.0 | -0.0 |
0.3 | -0.3 | 0.0 | 7.4 | 0.0 | 0.0 |
0.0 | 0.0 | -0.0 | 0.0 | 7.4 | 0.6 |
0.0 | 0.0 | -0.0 | 0.0 | 0.6 | 9.7 |
Shear Modulus GV114 GPa |
Bulk Modulus KV204 GPa |
Shear Modulus GR111 GPa |
Bulk Modulus KR203 GPa |
Shear Modulus GVRH113 GPa |
Bulk Modulus KVRH203 GPa |
Elastic Anisotropy0.15 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.23 | 0.00 | 0.00 |
0.00 | 6.23 | -0.00 |
0.00 | -0.00 | 6.49 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.48 | 0.00 | 0.00 |
0.00 | 10.48 | -0.00 |
0.00 | -0.00 | 12.19 |
Polycrystalline dielectric constant
εpoly∞
6.32
|
Polycrystalline dielectric constant
εpoly
11.05
|
Refractive Index n2.51 |
Potentially ferroelectric?Unknown |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.940 | 10.332 | 11.459 | 6.184 | |||
pack_evans_james | -7.940 | 10.333 | 1.269 | 3.397 | |||
vinet | -7.941 | 10.326 | 11.659 | 5.204 | |||
tait | -7.940 | 10.325 | 1.284 | 5.539 | |||
birch_euler | -7.940 | 10.331 | 1.436 | 0.407 | |||
pourier_tarantola | -7.942 | 10.323 | 0.220 | 2.462 | |||
birch_lagrange | -7.949 | 10.327 | 0.821 | 6.125 | |||
murnaghan | -7.938 | 10.344 | 1.240 | 3.260 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VCrO3 (mp-775827) | 0.0943 | 0.012 | 3 |
VCrO3 (mp-770779) | 0.0859 | 0.009 | 3 |
VCrO3 (mp-770843) | 0.0938 | 0.011 | 3 |
VCrO3 (mp-770778) | 0.0903 | 0.013 | 3 |
VCrO3 (mp-770849) | 0.0947 | 0.011 | 3 |
Mg2VWO6 (mvc-5881) | 0.3721 | 0.023 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4027 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.3917 | 0.672 | 4 |
InNi2SbO6 (mp-1078367) | 0.2895 | 0.000 | 4 |
ScNi2SbO6 (mp-1078244) | 0.3139 | 0.000 | 4 |
Ho2S3 (mp-978093) | 0.0303 | 0.012 | 2 |
Mn2O3 (mp-770543) | 0.0495 | 0.064 | 2 |
Cr2O3 (mp-796301) | 0.0048 | 0.000 | 2 |
Tm2S3 (mp-14787) | 0.0322 | 0.020 | 2 |
Rh2O3 (mp-542734) | 0.0212 | 0.030 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.6447 | 0.083 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.7178 | 0.058 | 5 |
Explore more synthesis descriptions for materials of composition Cr2O3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv O |
Final Energy/Atom-7.9848 eV |
Corrected Energy-92.1136 eV
-92.1136 eV = -79.8478 eV (uncorrected energy) - 8.0520 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)
|
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)