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-0.367 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. |
Density7.88 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.485 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 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 326.5 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 140.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.2 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 272.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 130.6 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 229.7 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 210.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 287.1 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 248.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 172.3 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 248.8 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 269.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 305.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 135.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 240.7 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 287.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 114.8 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 210.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 195.9 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 210.4 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 269.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 229.7 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 183.3 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 326.5 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 181.6 |
CdS (mp-672) | <0 0 1> | <1 -1 0> | 248.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 229.7 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 269.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 326.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 172.3 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 172.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 -1> | 240.7 |
BN (mp-984) | <1 0 1> | <1 0 0> | 195.9 |
BN (mp-984) | <1 1 1> | <1 1 0> | 272.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 287.1 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 287.1 |
GaSe (mp-1943) | <1 0 1> | <1 -1 -1> | 200.2 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 240.7 |
BN (mp-984) | <1 0 0> | <1 0 0> | 195.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 172.3 |
Al (mp-134) | <1 0 0> | <0 1 0> | 114.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 229.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 292.5 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 -1 0> | 248.8 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 229.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 210.4 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 0> | 248.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 210.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 326.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 244.4 |
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) |
||
---|---|---|
18.16 | -0.13 | 0.36 |
-0.13 | 18.60 | -0.19 |
0.36 | -0.19 | 20.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
24.04 | 0.11 | 0.09 |
0.11 | 23.82 | -0.17 |
0.09 | -0.17 | 26.09 |
Polycrystalline dielectric constant
εpoly∞
18.96
|
Polycrystalline dielectric constant
εpoly
24.65
|
Refractive Index n4.35 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2Cd3Te4 (mp-18531) | 0.5833 | 0.000 | 3 |
Na3InS3 (mp-29375) | 0.5498 | 0.000 | 3 |
Na2Zn2O3 (mp-554845) | 0.5716 | 0.000 | 3 |
Na3VO3 (mp-778222) | 0.5524 | 0.073 | 3 |
Na2Zn2S3 (mp-1094106) | 0.5709 | 0.041 | 3 |
Li4Mn(OF)2 (mp-767317) | 0.6497 | 0.092 | 4 |
LiMnOF2 (mp-766798) | 0.6907 | 0.078 | 4 |
Na2Li2CoO4 (mp-763254) | 0.5592 | 0.081 | 4 |
Sr2Li2NiO4 (mp-769674) | 0.6424 | 0.091 | 4 |
Na2Li2FeO4 (mp-25538) | 0.5041 | 0.193 | 4 |
ReP4 (mp-27267) | 0.6666 | 0.000 | 2 |
Re6P13 (mp-22437) | 0.5995 | 0.005 | 2 |
MgSi2 (mp-1073539) | 0.6593 | 0.182 | 2 |
TcP4 (mp-28026) | 0.6532 | 0.000 | 2 |
FeS2 (mp-850009) | 0.6446 | 0.503 | 2 |
Si (mp-676011) | 0.7486 | 0.445 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Re_pv P |
Final Energy/Atom-7.7890 eV |
Corrected Energy-218.0933 eV
-218.0933 eV = -218.0933 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)