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-1.205 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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 ToH9BrO4 + H3BrO |
Band Gap4.148 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 0 0> | 264.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 113.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 247.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 302.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 339.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 113.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 264.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 188.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 285.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 150.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 151.0 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 264.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 251.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 151.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 113.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 339.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 217.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 225.0 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 113.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 285.4 |
GaSe (mp-1943) | <1 1 0> | <1 0 -1> | 236.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 285.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 300.0 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 247.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 264.3 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | 264.3 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 339.8 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 302.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 151.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 225.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 188.8 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 302.1 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 188.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 285.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 113.3 |
SiC (mp-7631) | <0 0 1> | <1 1 1> | 223.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 188.8 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 247.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 226.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 1> | 207.0 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 188.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 71.3 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 82.6 |
TiO2 (mp-2657) | <1 1 0> | <1 0 -1> | 78.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 -1> | 236.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 264.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 188.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 188.8 |
C (mp-66) | <1 1 0> | <1 1 0> | 251.9 |
C (mp-66) | <1 1 1> | <1 0 0> | 264.3 |
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) |
|||||
---|---|---|---|---|---|
-0.16292 | -0.10866 | -0.11340 | 0.00000 | -0.06691 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | -0.08918 | 0.00000 | -0.10261 |
-0.30904 | -0.05075 | -0.39731 | 0.00000 | -0.22194 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.59214 C/m2 |
Crystallographic Direction vmax |
---|
-1.00000 |
-0.00000 |
3.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
2.58 | -0.00 | 0.07 |
-0.00 | 2.58 | 0.00 |
0.07 | 0.00 | 2.58 |
Dielectric Tensor εij (total) |
||
---|---|---|
4.86 | -0.00 | -0.61 |
-0.00 | 8.34 | -0.00 |
-0.61 | -0.00 | 9.29 |
Polycrystalline dielectric constant
εpoly∞
2.58
|
Polycrystalline dielectric constant
εpoly
7.50
|
Refractive Index n1.61 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
H7BrO3 (mp-625555) | 0.3594 | 0.034 | 3 |
H9BrO4 (mp-625632) | 0.4240 | 0.024 | 3 |
H9BrO4 (mp-625604) | 0.3822 | 0.028 | 3 |
H9BrO4 (mp-625596) | 0.3136 | 0.022 | 3 |
H9BrO4 (mp-625653) | 0.3802 | 0.026 | 3 |
TiH12N3F7 (mp-684736) | 0.7432 | 0.503 | 4 |
H6AuBrN2 (mp-733613) | 0.6915 | 0.030 | 4 |
TeH12(Cl2O3)2 (mp-707765) | 0.5881 | 0.017 | 4 |
ZnH12(IN2)2 (mp-707471) | 0.7443 | 0.618 | 4 |
Ag2H21N7(ClO4)2 (mp-686742) | 0.7251 | 0.640 | 5 |
H9CSO7F3 (mp-720860) | 0.6436 | 0.111 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: H Br O |
Final Energy/Atom-4.5735 eV |
Corrected Energy-105.8075 eV
Uncorrected energy = -100.6175 eV
Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV
Composition-based energy adjustment (-0.534 eV/atom x 2.0 atoms) = -1.0680 eV
Corrected energy = -105.8075 eV
|
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)