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-1.424 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.107 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. |
Density2.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNaHCO3 + Na4Cd3H2(C2O7)2 + H2O + CdCO3 + C |
Band Gap4.305 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 MauguinPcca [54] |
Hall-P 2a 2ac |
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] |
---|---|---|---|
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 212.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 289.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 241.2 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 106.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 141.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 289.5 |
Te2W (mp-22693) | <1 1 0> | <1 0 1> | 116.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 106.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 48.2 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 141.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 337.7 |
TePb (mp-19717) | <1 0 0> | <0 1 1> | 211.3 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 241.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 241.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 289.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 116.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 241.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 193.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 105.6 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 282.0 |
MoS2 (mp-1434) | <1 0 1> | <0 1 0> | 282.0 |
Al (mp-134) | <1 0 0> | <1 0 0> | 212.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 193.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 337.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 337.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 337.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 105.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 48.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 337.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 211.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 337.7 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 232.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 193.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 282.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 337.7 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 188.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 141.7 |
SiC (mp-7631) | <1 0 0> | <1 0 1> | 232.9 |
SiC (mp-7631) | <1 1 0> | <1 0 1> | 232.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 144.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 241.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 337.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 193.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 337.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 141.7 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 211.3 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 241.2 |
MgO (mp-1265) | <1 1 0> | <1 0 1> | 232.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 337.7 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
RbBeH3 (mp-975031) | 0.4896 | 0.002 | 3 |
Rb2CO3 (mp-4138) | 0.4733 | 0.000 | 3 |
BaCO3 (mp-675324) | 0.4709 | 0.076 | 3 |
RbNO3 (mp-38220) | 0.4474 | 0.006 | 3 |
K2CO3 (mp-3963) | 0.4828 | 0.000 | 3 |
ZnH2(CO2)2 (mp-709039) | 0.6042 | 0.122 | 4 |
MnH2(CO2)2 (mp-566598) | 0.4857 | 0.133 | 4 |
ZnHCO4 (mp-1007768) | 0.5545 | 0.105 | 4 |
CoHCO4 (mp-1022803) | 0.6176 | 0.087 | 4 |
BaCa(CO3)2 (mp-644852) | 0.4840 | 0.014 | 4 |
NaSbCO2F3 (mp-554239) | 0.6763 | 0.031 | 5 |
Na3MoH6(CO2)6 (mp-579529) | 0.3753 | 0.104 | 5 |
NaSbCO2F3 (mp-554716) | 0.6583 | 0.031 | 5 |
CdH24C4(BrN2)6 (mp-707501) | 0.6768 | 0.002 | 5 |
MgH10C4(N2O3)2 (mp-698365) | 0.7039 | 0.050 | 5 |
FeH16C4S4(N4Cl)2 (mp-723036) | 0.5514 | 0.101 | 6 |
CrCo3H24C6(N10O11)3 (mp-744721) | 0.7425 | 0.638 | 6 |
CdH16C4S4(N4Cl)2 (mp-699261) | 0.6641 | 0.033 | 6 |
CdH4CN2Cl2O (mp-697033) | 0.6441 | 0.000 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Na_pv Cd H C O |
Final Energy/Atom-6.0739 eV |
Corrected Energy-356.6257 eV
Uncorrected energy = -340.1377 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Corrected energy = -356.6257 eV
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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)