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-1.920 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. |
Density3.30 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.902 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/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 213.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 252.5 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 168.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 336.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 107.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 42.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 210.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 210.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 252.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 246.7 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 294.6 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 210.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 210.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 42.1 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 123.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 336.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 84.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 126.3 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 213.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 105.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 84.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 252.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 168.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 -1> | 213.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 246.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 42.1 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 123.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 210.4 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 126.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 336.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 168.3 |
C (mp-66) | <1 1 0> | <0 0 1> | 336.7 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 336.7 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 210.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 336.7 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 210.4 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 336.7 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 294.6 |
MoSe2 (mp-1634) | <1 0 1> | <0 0 1> | 210.4 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 294.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 336.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 168.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 336.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 336.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 252.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 210.4 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
AsKrF7 (mp-30010) | 0.2898 | 0.000 | 3 |
SbKrF7 (mp-30011) | 0.3393 | 0.000 | 3 |
BiKrF7 (mp-30012) | 0.3826 | 0.000 | 3 |
SbKr3F11 (mp-30013) | 0.4428 | 0.006 | 3 |
RuXeF7 (mp-27288) | 0.3281 | 0.000 | 3 |
CSNF5 (mp-562018) | 0.5398 | 0.469 | 4 |
CS2NF5 (mp-555513) | 0.4394 | 0.253 | 4 |
CdP2Xe5F22 (mp-556171) | 0.5324 | 0.000 | 4 |
CSNF5 (mp-556223) | 0.4840 | 0.376 | 4 |
ReNClF5 (mp-23098) | 0.5022 | 0.023 | 4 |
TaF5 (mp-561197) | 0.5074 | 0.000 | 2 |
MoF5 (mp-555649) | 0.5479 | 0.078 | 2 |
VF5 (mp-765273) | 0.6598 | 0.007 | 2 |
NbF5 (mp-18687) | 0.5175 | 0.000 | 2 |
MoF5 (mp-608126) | 0.5439 | 0.078 | 2 |
MnTeC5O6F5 (mp-650943) | 0.4120 | 0.493 | 5 |
CSNOF5 (mp-672266) | 0.5001 | 0.247 | 5 |
Sb2OsC4(OF3)4 (mp-559010) | 0.4560 | 0.057 | 5 |
TeWNCl4F5 (mp-565402) | 0.5415 | 0.322 | 5 |
Sb3C2N(OF8)2 (mp-566334) | 0.5016 | 0.078 | 5 |
Sb4IrC5ClO5F22 (mp-555612) | 0.5792 | 0.108 | 6 |
Tl2HPtC5N5O (mp-601902) | 0.6190 | 0.248 | 6 |
K3HRhC5N5O (mp-697108) | 0.6257 | 0.101 | 6 |
ReAsC5SNO5F7 (mp-565400) | 0.6711 | 0.168 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: As Xe F |
Final Energy/Atom-3.5468 eV |
Corrected Energy-127.6852 eV
-127.6852 eV = -127.6852 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)