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 OrderingNon-magnetic |
Formation Energy / Atom-1.843 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density1.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2BeF4 + H4NF + N2 + BeH8(NF2)2 + Be(H2N)2 |
Band Gap5.692 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 MauguinPna21 [33] |
HallP 2c 2n |
Point Groupmm2 |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 324.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 153.9 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 138.2 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 138.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 207.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 231.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 231.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 138.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.8 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 51.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 324.1 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 205.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 88.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 138.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 324.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 324.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 324.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 231.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 138.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 102.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 266.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 138.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 324.1 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 231.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 277.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 138.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 324.1 |
BN (mp-984) | <1 0 0> | <0 1 0> | 153.9 |
BN (mp-984) | <1 0 1> | <0 1 0> | 256.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 153.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 276.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 256.5 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 256.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 256.5 |
Al (mp-134) | <1 0 0> | <0 1 1> | 276.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 324.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 205.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 1> | 138.2 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 277.8 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 324.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 256.5 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 277.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 256.5 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 153.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 277.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.8 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 225.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 92.6 |
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 |
---|---|---|---|
BeH8(ClO2)2 (mp-23776) | 0.5188 | 0.000 | 4 |
PH6(NO)2 (mp-706622) | 0.4689 | 0.015 | 4 |
H5N2ClO4 (mp-24370) | 0.5401 | 0.450 | 4 |
H7S(NO2)2 (mp-703297) | 0.5261 | 0.042 | 4 |
H10S(NO)4 (mp-707020) | 0.5030 | 0.124 | 4 |
CrN2 (mp-1016063) | 0.6671 | 0.408 | 2 |
V2O5 (mp-776041) | 0.6676 | 0.036 | 2 |
Si3O7 (mp-638900) | 0.6755 | 0.912 | 2 |
SiO2 (mp-561488) | 0.7181 | 0.485 | 2 |
Sn4P2O9 (mp-561545) | 0.6072 | 0.006 | 3 |
B3H7N (mp-696812) | 0.6246 | 0.472 | 3 |
Li2Cr2O7 (mp-770872) | 0.6300 | 0.052 | 3 |
Li2Cr2O7 (mp-772666) | 0.6043 | 0.073 | 3 |
H5N2F (mp-27235) | 0.6154 | 0.146 | 3 |
LiH5S(NO2)2 (mp-504426) | 0.2270 | 0.081 | 5 |
LiAlSiH2O5 (mp-699426) | 0.5684 | 0.015 | 5 |
LiH5S(NO2)2 (mp-697611) | 0.3869 | 0.085 | 5 |
PH10N2O4F (mp-24363) | 0.5696 | 0.012 | 5 |
LiMnPH2O5 (mp-779907) | 0.5808 | 0.039 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.5088 | 0.053 | 6 |
CsLiH4S2(NO3)2 (mp-699459) | 0.5678 | 0.053 | 6 |
KP2H8SN7O2 (mp-707368) | 0.5861 | 0.071 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.5733 | 0.031 | 6 |
KLiPH2O4F (mp-690708) | 0.5073 | 0.039 | 6 |
LiBeH8CNOF4 (mp-560581) | 0.6812 | 0.039 | 7 |
SiPH18C6INCl (mp-738707) | 0.7133 | 0.083 | 7 |
Cu3As4H18C8Br3(NO2)2 (mp-542553) | 0.7197 | 0.188 | 7 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Be_sv H N F |
Final Energy/Atom-5.1836 eV |
Corrected Energy-269.5468 eV
-269.5468 eV = -269.5468 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)