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-1.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density1.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCCl4 + CF4 |
Band Gap4.899 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 MauguinPbca [61] |
Hall-P 2ac 2ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 321.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 256.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.1 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 321.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 256.9 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 213.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 173.3 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 124.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 321.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 321.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 321.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 192.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 106.8 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 173.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 173.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 256.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 256.9 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 173.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 321.1 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 192.7 |
Al (mp-134) | <1 1 0> | <0 0 1> | 256.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 173.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 192.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 64.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 192.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 192.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 256.9 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 213.5 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 213.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 321.1 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 192.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 321.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 64.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 321.1 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 173.3 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 192.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 321.1 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 192.7 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 321.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 256.9 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 213.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 321.1 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 256.9 |
Si (mp-149) | <1 0 0> | <0 0 1> | 321.1 |
Au (mp-81) | <1 0 0> | <0 0 1> | 256.9 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 321.1 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 192.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 321.1 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 256.9 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.10 | 0.00 | 0.00 |
0.00 | 2.03 | 0.00 |
0.00 | 0.00 | 2.22 |
Dielectric Tensor εij (total) |
||
---|---|---|
2.38 | 0.00 | 0.00 |
0.00 | 4.44 | 0.00 |
0.00 | 0.00 | 2.65 |
Polycrystalline dielectric constant
εpoly∞
2.11
|
Polycrystalline dielectric constant
εpoly
3.16
|
Refractive Index n1.45 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
PCl3O (mp-753611) | 0.4347 | 0.006 | 3 |
CBr3F (mp-28765) | 0.2741 | 0.182 | 3 |
PCl3O (mp-27277) | 0.3244 | 0.000 | 3 |
VCl3O (mp-504820) | 0.2968 | 0.083 | 3 |
SiH3F (mp-28289) | 0.4408 | 0.024 | 3 |
PHSF2 (mp-642795) | 0.5892 | 0.000 | 4 |
H10C3IN (mp-567221) | 0.5874 | 0.091 | 4 |
BP(IBr)3 (mp-567433) | 0.5550 | 0.000 | 4 |
PCl2OF (mp-557522) | 0.5435 | 0.000 | 4 |
SiC(ClF)3 (mp-554491) | 0.5676 | 0.311 | 4 |
TiCl4 (mp-30092) | 0.4601 | 0.000 | 2 |
SiH4 (mp-23739) | 0.4591 | 0.005 | 2 |
SiI3 (mp-29109) | 0.4081 | 0.000 | 2 |
SiI3 (mp-1078195) | 0.3876 | 0.000 | 2 |
HC (mp-1096986) | 0.4551 | 0.062 | 2 |
RbCS(OF)3 (mp-6858) | 0.7424 | 0.111 | 5 |
H24C8S(NO2)2 (mp-707249) | 0.6463 | 0.143 | 5 |
H10C3NClO4 (mp-554570) | 0.7359 | 0.586 | 5 |
H12C4NClO4 (mp-24767) | 0.6525 | 0.554 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: C Cl F |
Final Energy/Atom-3.8919 eV |
Corrected Energy-155.6742 eV
-155.6742 eV = -155.6742 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)