Final Magnetic Moment5.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.618 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.140 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. |
Density2.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH4NCl + MnN + N2 |
Band Gap1.964 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/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 344.4 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 177.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 210.3 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 306.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 245.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 210.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 266.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 350.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 280.4 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 267.9 |
GaN (mp-804) | <0 0 1> | <1 1 0> | 311.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 155.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 191.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 175.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 219.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 140.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 153.1 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 177.8 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 290.4 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 344.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 88.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 306.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 280.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 140.2 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 267.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 350.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 266.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 140.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 245.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 280.4 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 245.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 191.3 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 266.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 315.4 |
TePb (mp-19717) | <1 1 0> | <1 0 -1> | 292.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 245.3 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 267.9 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 191.3 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 344.4 |
GaSe (mp-1943) | <1 1 0> | <1 1 -1> | 247.7 |
BN (mp-984) | <1 1 1> | <0 1 0> | 267.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 245.3 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 267.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 280.4 |
Al (mp-134) | <1 1 0> | <1 0 0> | 245.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 -1> | 292.6 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 266.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 245.3 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 76.5 |
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 |
---|---|---|---|
Pt(SCl4)2 (mp-28721) | 0.5507 | 0.000 | 3 |
LiVF6 (mp-777453) | 0.6204 | 0.061 | 3 |
Fe4H14O13 (mp-626855) | 0.6643 | 0.339 | 3 |
Fe4H14O13 (mp-626851) | 0.6206 | 0.303 | 3 |
IrS3Cl11 (mp-28211) | 0.6051 | 0.000 | 3 |
CrH9(BrN)3 (mp-866468) | 0.5750 | 0.109 | 4 |
VN2(Cl3O)2 (mp-631589) | 0.6061 | 0.115 | 4 |
ZnH8(N2Cl)2 (mp-632706) | 0.2963 | 0.096 | 4 |
AlH15N5Cl3 (mp-699469) | 0.5746 | 0.000 | 4 |
InH9(NCl)3 (mp-849391) | 0.5882 | 0.000 | 4 |
SeBr4 (mp-651332) | 0.6950 | 0.000 | 2 |
TeCl4 (mp-569561) | 0.7439 | 0.000 | 2 |
SeCl4 (mp-667320) | 0.6820 | 0.014 | 2 |
CrH14N4Cl3O (mp-743528) | 0.6430 | 0.660 | 5 |
AlH18Ru(NF)6 (mp-24135) | 0.6912 | 0.004 | 5 |
CrH14N4Cl3O (mp-744472) | 0.6824 | 0.658 | 5 |
FeCoH18(NCl)6 (mp-24447) | 0.6179 | 0.000 | 5 |
AlH18Ru(NF)6 (mp-725737) | 0.6865 | 0.004 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv H N Cl |
Final Energy/Atom-5.2445 eV |
Corrected Energy-81.3397 eV
Uncorrected energy = -78.6677 eV
Composition-based energy adjustment (-0.361 eV/atom x 4.0 atoms) = -1.4440 eV
Composition-based energy adjustment (-0.614 eV/atom x 2.0 atoms) = -1.2280 eV
Corrected energy = -81.3397 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)