Final Magnetic Moment5.002 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.357 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. |
Density3.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToRb3MnBr5 + RbMnBr3 |
Band Gap1.149 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationESFD†
|
Crossing TypePoint
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 146.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 204.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.6 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 204.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 194.4 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 278.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 321.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 204.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 263.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 204.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 262.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 92.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 194.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 92.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 263.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 263.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 146.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 351.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 262.2 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 278.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 321.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 234.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 234.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 87.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 204.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 134.3 |
BN (mp-984) | <0 0 1> | <1 1 0> | 131.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 58.5 |
BN (mp-984) | <1 0 1> | <1 0 0> | 278.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 234.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 234.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 87.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 117.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 146.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 194.4 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 321.9 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 175.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 87.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 351.1 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 278.1 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 117.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 117.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
30 | 15 | 16 | 0 | 0 | 0 |
15 | 30 | 16 | 0 | 0 | 0 |
16 | 16 | 33 | 0 | 0 | 0 |
0 | 0 | 0 | 5 | 0 | 0 |
0 | 0 | 0 | 0 | 5 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
50.8 | -16.4 | -16.6 | 0 | 0 | 0 |
-16.4 | 50.8 | -16.6 | 0 | 0 | 0 |
-16.6 | -16.6 | 46.3 | 0 | 0 | 0 |
0 | 0 | 0 | 192.6 | 0 | 0 |
0 | 0 | 0 | 0 | 192.6 | 0 |
0 | 0 | 0 | 0 | 0 | 116.3 |
Shear Modulus GV7 GPa |
Bulk Modulus KV21 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR21 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH21 GPa |
Elastic Anisotropy0.24 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.31 | -0.00 | -0.00 |
-0.00 | 3.31 | 0.00 |
-0.00 | 0.00 | 3.06 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.61 | -0.00 | -0.00 |
-0.00 | 16.61 | 0.00 |
-0.00 | 0.00 | 6.92 |
Polycrystalline dielectric constant
εpoly∞
3.22
|
Polycrystalline dielectric constant
εpoly
13.38
|
Refractive Index n1.80 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
K2CuF4 (mp-5699) | 0.0804 | 0.007 | 3 |
Rb4Br2O (mp-30004) | 0.0627 | 0.002 | 3 |
K2MgCl4 (mp-27207) | 0.0976 | 0.000 | 3 |
Rb2MnCl4 (mp-22978) | 0.0549 | 0.000 | 3 |
Sr2CuO4 (mp-754322) | 0.0283 | 0.000 | 3 |
Pr2AlNO3 (mp-1025277) | 0.5354 | 0.071 | 4 |
Ce2AlNO3 (mp-1025275) | 0.4070 | 0.102 | 4 |
Eu2AlNO3 (mp-1025206) | 0.3403 | 0.121 | 4 |
Rb2Cr(BrCl)2 (mp-1025321) | 0.2879 | 0.006 | 4 |
Nd2AlNO3 (mp-546679) | 0.5597 | 0.077 | 4 |
SrLiLa3MnO8 (mp-767057) | 0.5987 | 0.019 | 5 |
SrLiLa3MnO8 (mp-779988) | 0.4450 | 0.025 | 5 |
SrLiLa3FeO8 (mp-767455) | 0.6872 | 0.010 | 5 |
SrLi4La15(CoO8)4 (mp-767969) | 0.7120 | 0.019 | 5 |
Sr5La5Cu(NiO5)4 (mp-690554) | 0.3806 | 0.044 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Rb_sv Mn_pv Br |
Final Energy/Atom-3.8814 eV |
Corrected Energy-29.3061 eV
Uncorrected energy = -27.1701 eV
Composition-based energy adjustment (-0.534 eV/atom x 4.0 atoms) = -2.1360 eV
Corrected energy = -29.3061 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)