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-0.478 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. |
Density3.34 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToHgBr2 + H4C + H4BrN + C |
Band Gap2.728 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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | <0 1 0> | 222.7 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 107.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 297.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 140.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 187.3 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 77.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 204.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 68.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 229.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 175.0 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 140.5 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 327.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 262.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 114.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 327.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 262.5 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 231.9 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 68.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 327.8 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 234.1 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 204.0 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 204.0 |
Te2W (mp-22693) | <1 1 1> | <0 1 0> | 222.7 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 46.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 140.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 68.0 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 309.2 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 87.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 327.8 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 175.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 327.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 204.0 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 231.9 |
GaSe (mp-1943) | <1 1 1> | <1 0 -1> | 231.9 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 309.2 |
BN (mp-984) | <1 1 1> | <1 0 -1> | 309.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 140.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 140.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 262.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 327.8 |
Al (mp-134) | <1 1 0> | <1 1 1> | 114.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 68.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 222.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 309.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 140.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 327.8 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 87.5 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 187.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 1 0> | 297.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 234.1 |
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 |
---|---|---|---|
H22C10O3 (mp-707910) | 0.7474 | 0.075 | 3 |
Si(H3C)2 (mp-569770) | 0.7083 | 0.051 | 3 |
H6C2SBr2 (mp-860792) | 0.6663 | 0.014 | 4 |
P2H9(CBr)3 (mp-779221) | 0.6962 | 0.000 | 4 |
AlH3NCl3 (mp-759356) | 0.6967 | 0.000 | 4 |
SiH17S3N5 (mp-557080) | 0.6826 | 0.000 | 4 |
CSe(ClF)3 (mp-647549) | 0.5841 | 0.114 | 4 |
As4H24C8S7N2 (mp-782100) | 0.5821 | 0.072 | 5 |
Sb4H8C2S7N (mp-736261) | 0.5873 | 0.040 | 5 |
CuH8C2NCl3 (mp-698414) | 0.5555 | 0.066 | 5 |
GaSi4H30C10Cl (mp-604970) | 0.5972 | 0.044 | 5 |
MnH16C4(Br2N)2 (mp-24824) | 0.6012 | 0.058 | 5 |
SiH8C2NClO (mp-560249) | 0.5419 | 0.391 | 6 |
CuH8C2Br3NO (mp-556725) | 0.5477 | 0.089 | 6 |
AgH8C4S3(OF)3 (mp-605808) | 0.4845 | 0.263 | 6 |
CdSi3PH27C9Br2 (mp-604998) | 0.6990 | 0.018 | 6 |
MnH12C2NCl3O2 (mp-744831) | 0.7188 | 0.486 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hg H C Br N |
Final Energy/Atom-4.3138 eV |
Corrected Energy-133.3392 eV
Uncorrected energy = -129.4132 eV
Composition-based energy adjustment (-0.534 eV/atom x 6.0 atoms) = -3.2040 eV
Composition-based energy adjustment (-0.361 eV/atom x 2.0 atoms) = -0.7220 eV
Corrected energy = -133.3392 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)