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-2.192 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.035 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 ToPH3O4 + Be3P2(H2O5)2 + H2O |
Band Gap5.200 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 1 0> | 323.7 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 225.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 138.7 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 202.3 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 323.7 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 77.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 277.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 193.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 225.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 45.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 138.7 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 314.9 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 233.7 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 314.9 |
KCl (mp-23193) | <1 0 0> | <0 1 1> | 322.6 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 231.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 138.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 155.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 271.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 311.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 77.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 269.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 135.0 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 323.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 323.7 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 258.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 323.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 202.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.0 |
Te2W (mp-22693) | <1 0 0> | <0 1 1> | 193.6 |
Te2W (mp-22693) | <1 0 1> | <0 1 1> | 193.6 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 258.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 269.9 |
YVO4 (mp-19133) | <1 1 1> | <0 1 1> | 258.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 277.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.0 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 193.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 258.1 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 92.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 135.0 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 323.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 311.6 |
BN (mp-984) | <1 0 0> | <0 1 1> | 193.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 225.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 135.0 |
BN (mp-984) | <1 1 1> | <0 0 1> | 135.0 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.00000 | -0.21172 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.15088 | 0.00000 | 0.00000 |
0.13016 | 0.09555 | 0.39850 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.42997 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.41 | 0.00 | 0.00 |
0.00 | 2.33 | 0.00 |
0.00 | 0.00 | 2.27 |
Dielectric Tensor εij (total) |
||
---|---|---|
6.40 | 0.00 | 0.00 |
0.00 | 6.70 | 0.00 |
0.00 | 0.00 | 5.84 |
Polycrystalline dielectric constant
εpoly∞
2.34
|
Polycrystalline dielectric constant
εpoly
6.31
|
Refractive Index n1.53 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H12Cl2O13 (mp-720382) | 0.6539 | 0.004 | 3 |
H7ClO7 (mp-558867) | 0.6178 | 0.000 | 3 |
ReH3O5 (mp-626800) | 0.4958 | 0.028 | 3 |
ReH3O5 (mp-626819) | 0.5292 | 0.021 | 3 |
ReH3O5 (mp-626799) | 0.6592 | 0.000 | 3 |
Be2PH5O7 (mp-705909) | 0.5478 | 0.123 | 4 |
BeH8(IO5)2 (mp-734194) | 0.5937 | 0.000 | 4 |
BH2OF3 (mp-707009) | 0.5897 | 0.000 | 4 |
BH4O2F3 (mp-696656) | 0.5808 | 0.000 | 4 |
P2H10N2O7 (mp-740735) | 0.5142 | 0.227 | 4 |
H9CSO7F3 (mp-720860) | 0.6454 | 0.111 | 5 |
LiCS(OF)3 (mp-636952) | 0.6764 | 0.162 | 5 |
ZnPH4NO4 (mp-759413) | 0.6764 | 0.000 | 5 |
Ag2H12S(NO)4 (mp-723002) | 0.6625 | 0.024 | 5 |
LiH2SNO3 (mp-699450) | 0.6457 | 0.133 | 5 |
KLiH4S2(NO3)2 (mp-699460) | 0.6995 | 0.053 | 6 |
AgP2H8SN7O2 (mp-696992) | 0.5898 | 0.173 | 6 |
Zn2P3H19C4(NO6)2 (mp-535004) | 0.4987 | 0.032 | 6 |
KP2H8SN7O2 (mp-707368) | 0.7323 | 0.072 | 6 |
RbLiH4S2(NO3)2 (mp-699447) | 0.6857 | 0.054 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Be_sv P H O |
Final Energy/Atom-6.1910 eV |
Corrected Energy-261.6852 eV
-261.6852 eV = -247.6394 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
|
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)