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-1.402 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.100 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. |
Density2.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToP3H30N7O12 + HCNO + H5CNO3 + VPO4 + VN + N2 |
Band Gap1.823 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 258.1 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 255.2 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 -1> | 258.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 306.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 255.2 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 185.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 204.1 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 271.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 232.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 243.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 255.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 211.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 255.2 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 325.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 204.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 224.0 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 304.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 271.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 298.6 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 211.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 325.8 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 232.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 243.5 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 232.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 217.2 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 108.6 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 310.0 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 182.6 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 325.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 255.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 153.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 54.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 282.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 282.3 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 271.5 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 217.2 |
GaSe (mp-1943) | <0 0 1> | <1 -1 0> | 278.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 255.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 255.2 |
BN (mp-984) | <1 0 1> | <1 0 1> | 224.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 255.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 -1 -1> | 213.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 304.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 306.2 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 325.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 306.2 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 255.2 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 153.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 211.7 |
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 |
---|---|---|---|
H13(C5N)2 (mp-605048) | 0.7343 | 0.146 | 3 |
H9CN5Cl2 (mp-759603) | 0.5926 | 0.140 | 4 |
Sn2PCO6 (mp-559291) | 0.6507 | 0.028 | 4 |
CaGaBO4 (mp-557855) | 0.7267 | 0.000 | 4 |
TeC8(OF3)4 (mp-556053) | 0.6968 | 0.348 | 4 |
H9C3N3O2 (mp-556151) | 0.7313 | 0.077 | 4 |
NaPrPCO7 (mp-767717) | 0.6073 | 0.100 | 5 |
LiBiCSO7 (mp-770759) | 0.6355 | 0.063 | 5 |
NaBiPCO7 (mp-768122) | 0.6509 | 0.070 | 5 |
KPrPCO7 (mp-755031) | 0.5710 | 0.083 | 5 |
NaNdPCO7 (mp-767688) | 0.6393 | 0.095 | 5 |
ZnPH7C2N4O5 (mp-699466) | 0.5932 | 0.017 | 6 |
NiH18C4S6(N2O)4 (mp-744395) | 0.6201 | 0.095 | 6 |
CuH12C3SN6O7 (mp-774723) | 0.5625 | 0.057 | 6 |
CdRe2H8C2(N2O5)2 (mp-733848) | 0.5938 | 0.016 | 6 |
ZnH8C2N4(ClO)2 (mp-24664) | 0.5352 | 0.000 | 6 |
H8AuC2S2N4ClO4 (mp-721059) | 0.7140 | 0.403 | 7 |
CdRe2H16C4S4(NO)8 (mp-733747) | 0.6031 | 0.089 | 7 |
TaSi2PH18C6(NCl3)2 (mp-568259) | 0.6702 | 0.085 | 7 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv P H C N O |
Final Energy/Atom-6.6165 eV |
Corrected Energy-277.8542 eV
-277.8542 eV = -264.6582 eV (uncorrected energy) - 9.8321 eV (MP Anion Correction) - 3.3640 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)