Final Magnetic Moment0.001 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-2.807 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density2.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSr2B5ClO9 + Ca2B5ClO9 + H2O |
Band Gap4.962 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
sign indicates spin ↑ ↓
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 128.0 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 325.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 342.2 |
CeO2 (mp-20194) | <1 1 1> | <1 -1 0> | 204.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 258.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 162.7 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 0> | 272.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 217.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 266.1 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 162.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 295.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 258.5 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 184.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 184.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 310.5 |
CdS (mp-672) | <1 1 0> | <1 0 1> | 304.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 256.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 258.5 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 228.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 258.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 295.5 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 258.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 298.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 207.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 1> | 304.3 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 204.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 -1> | 271.2 |
GaSe (mp-1943) | <1 1 1> | <0 1 0> | 114.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 260.8 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 228.1 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 217.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 184.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 221.6 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 155.3 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 216.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 110.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 342.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 271.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 184.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 258.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 184.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 110.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 184.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 213.3 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 260.8 |
InAs (mp-20305) | <1 1 0> | <1 -1 0> | 272.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 258.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 128.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 184.7 |
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 |
---|---|---|---|
Cd(BO2)2 (mp-780395) | 0.7104 | 0.030 | 3 |
AgBO2 (mp-559803) | 0.6758 | 0.009 | 3 |
Ca(BO2)2 (mp-556826) | 0.6534 | 0.017 | 3 |
La(BO2)3 (mp-561154) | 0.6945 | 0.016 | 3 |
Ce(BO2)3 (mp-558621) | 0.6812 | 0.018 | 3 |
CaB3H5O8 (mp-705495) | 0.5569 | 0.014 | 4 |
KBaB5O9 (mp-557420) | 0.5606 | 0.000 | 4 |
CaB3H5O8 (mp-560899) | 0.5312 | 0.010 | 4 |
BaNaB5O9 (mp-1019554) | 0.5542 | 0.000 | 4 |
KSrB5O9 (mp-556250) | 0.5062 | 0.000 | 4 |
Ca2SiB5H5O14 (mp-850516) | 0.5731 | 0.003 | 5 |
NaCaB5H8O13 (mp-705528) | 0.5548 | 0.010 | 5 |
Ca2B5H2ClO10 (mp-721300) | 0.4624 | 0.008 | 5 |
Ca2B5H2ClO10 (mp-698170) | 0.4389 | 0.010 | 5 |
Ca2B5H2ClO10 (mp-24595) | 0.4691 | 0.004 | 5 |
Ca2Y2Si4H2CO16 (mp-720719) | 0.7204 | 0.001 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H B O Cl Ca_sv Sr_sv |
Final Energy/Atom-7.1648 eV |
Corrected Energy-150.3195 eV
-150.3195 eV = -143.2966 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction)
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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)