Final Magnetic Moment13.025 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-1.725 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density2.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnF3 + MnF2 + H2O |
Band Gap1.094 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <0 0 1> | <1 0 1> | 222.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 270.1 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 287.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 237.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 270.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 270.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 -1> | 274.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 172.3 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 232.5 |
TePb (mp-19717) | <1 1 0> | <1 -1 0> | 306.1 |
Te2Mo (mp-602) | <0 0 1> | <1 -1 0> | 76.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 270.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 270.1 |
BN (mp-984) | <1 0 0> | <1 0 -1> | 77.5 |
BN (mp-984) | <1 0 1> | <1 -1 -1> | 183.1 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 232.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 0> | 287.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 229.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 292.5 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 270.1 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 270.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 216.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 162.1 |
Al (mp-134) | <1 1 1> | <1 0 -1> | 310.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 -1> | 292.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 310.1 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 172.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 316.9 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 -1> | 234.0 |
CdTe (mp-406) | <1 1 0> | <1 -1 0> | 306.1 |
CdTe (mp-406) | <1 1 1> | <1 -1 0> | 76.5 |
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 0> | 76.5 |
AlN (mp-661) | <0 0 1> | <1 -1 0> | 76.5 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 234.0 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 175.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 316.9 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.1 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 234.0 |
GaAs (mp-2534) | <1 1 1> | <1 -1 0> | 229.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 270.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 270.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 270.1 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 237.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 172.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 229.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 270.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 234.0 |
ZnSe (mp-1190) | <1 1 1> | <1 -1 0> | 229.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 216.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 162.1 |
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 |
---|---|---|---|
Ti3H2O7 (mp-626550) | 0.7220 | 0.036 | 3 |
AlH18(NO6)3 (mp-707784) | 0.4013 | 0.002 | 4 |
NiH4SeO5 (mp-25783) | 0.4442 | 0.050 | 4 |
VH7(CO2)4 (mp-743895) | 0.3967 | 0.142 | 4 |
ZnH12(SO6)2 (mp-24345) | 0.3788 | 0.024 | 4 |
MgH10(SeO5)2 (mp-24578) | 0.4042 | 0.002 | 4 |
Cs2MgH8(CO5)2 (mp-733936) | 0.5424 | 0.000 | 5 |
CdGaH14O7F5 (mp-561283) | 0.5143 | 0.000 | 5 |
ZnInH14O7F5 (mp-729903) | 0.4685 | 0.000 | 5 |
V2Cu3H24(OF)12 (mp-541115) | 0.5016 | 0.021 | 5 |
Mn2Cu3H24(OF)12 (mp-541670) | 0.4364 | 0.000 | 5 |
K2FePH5(CO5)2 (mp-604118) | 0.6424 | 0.124 | 6 |
CaH20C4S4(NO6)2 (mp-24272) | 0.7164 | 0.177 | 6 |
CdH20C4S4(NO6)2 (mp-24273) | 0.7463 | 0.201 | 6 |
ZnHg2H14C4N6O13 (mp-540575) | 0.6259 | 0.312 | 6 |
ReH22C4S4N8Cl8O3 (mp-707926) | 0.6955 | 0.080 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv H O F |
Final Energy/Atom-5.1828 eV |
Corrected Energy-257.0618 eV
-257.0618 eV = -243.5918 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 5.0426 eV (MP Advanced 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)