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-2.312 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaCu3O4 + CaRhO3 + CaO |
Band Gap0.000 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 302.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 176.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 176.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 121.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 58.9 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 176.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 176.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 176.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 168.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 253.3 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 294.6 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 181.5 |
TePb (mp-19717) | <1 0 0> | <1 1 0> | 84.4 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 58.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 176.8 |
GaSe (mp-1943) | <1 1 0> | <0 1 0> | 117.8 |
BN (mp-984) | <0 0 1> | <1 1 0> | 168.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 255.9 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 255.9 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 176.8 |
Al (mp-134) | <1 1 0> | <1 1 0> | 253.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 0> | 168.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 176.8 |
CdTe (mp-406) | <1 0 0> | <1 1 0> | 84.4 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 58.9 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 294.6 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 235.7 |
TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 207.3 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 103.7 |
C (mp-66) | <1 0 0> | <1 1 1> | 240.6 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 104.9 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 302.5 |
TbScO3 (mp-31119) | <0 1 0> | <0 1 0> | 176.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 176.8 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 253.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 294.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 117.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 253.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 235.7 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 235.7 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 168.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 302.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 302.5 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 84.4 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 58.9 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 176.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 176.8 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 294.6 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 294.6 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sm2SnS5 (mp-7355) | 0.5614 | 0.004 | 3 |
Bi2Pb2S5 (mp-680181) | 0.6738 | 0.018 | 3 |
Mg2SiO4 (mp-1020112) | 0.6724 | 0.213 | 3 |
Tb2SnS5 (mp-555069) | 0.5650 | 0.018 | 3 |
Gd2SnS5 (mp-561122) | 0.5547 | 0.013 | 3 |
Sr3CuPtO6 (mp-6595) | 0.2554 | 0.000 | 4 |
Ca3CuIrO6 (mp-505151) | 0.2763 | 0.036 | 4 |
Sr3CuRhO6 (mp-18444) | 0.2689 | 0.001 | 4 |
Ca7Cu(PtO6)2 (mp-560453) | 0.3382 | 0.017 | 4 |
Ca3CuRhO6 (mvc-16446) | 0.1157 | 0.028 | 4 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Cu_pv Rh_pv O |
Final Energy/Atom-6.2168 eV |
Corrected Energy-145.1981 eV
-145.1981 eV = -136.7706 eV (uncorrected energy) - 8.4275 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)