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 OrderingAFM |
Formation Energy / Atom-1.551 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. |
Density5.18 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.165 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group1 |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 0.007 | 229.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.007 | 88.3 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.011 | 88.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.016 | 88.3 |
ZnO (mp-2133) | <0 0 1> | <0 1 0> | 0.019 | 65.3 |
Mg (mp-153) | <0 0 1> | <1 0 -1> | 0.021 | 148.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 0.025 | 229.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.026 | 35.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 0.027 | 195.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.028 | 158.9 |
Au (mp-81) | <1 1 0> | <1 0 0> | 0.031 | 123.6 |
MoS2 (mp-1434) | <1 0 0> | <1 1 -1> | 0.031 | 272.5 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 0.033 | 185.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.041 | 335.5 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.046 | 118.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.053 | 194.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.055 | 222.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 0.057 | 148.4 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 0.057 | 229.6 |
WS2 (mp-224) | <0 0 1> | <1 0 -1> | 0.058 | 148.4 |
LaF3 (mp-905) | <1 1 0> | <1 0 -1> | 0.059 | 275.7 |
ZrO2 (mp-2858) | <1 0 -1> | <0 0 1> | 0.063 | 287.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 0.065 | 195.9 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.068 | 317.9 |
LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 0.068 | 185.6 |
MgF2 (mp-1249) | <1 0 0> | <0 1 1> | 0.068 | 73.6 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 1> | 0.070 | 183.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.071 | 135.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 1> | 0.075 | 85.2 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 1> | 0.078 | 136.7 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.079 | 203.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.085 | 127.8 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 0.088 | 123.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 0.093 | 27.3 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.094 | 287.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.094 | 148.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 0.094 | 287.9 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 1 0> | 0.095 | 228.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.095 | 287.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.104 | 287.9 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 0.106 | 109.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 0.108 | 135.5 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 -1> | 0.112 | 127.2 |
GaP (mp-2490) | <1 0 0> | <0 1 1> | 0.115 | 183.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 0.116 | 257.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.118 | 54.7 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.119 | 255.5 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.121 | 191.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.124 | 194.3 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.126 | 255.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
355 | 97 | 78 | 0 | -4 | 0 |
97 | 202 | 50 | 0 | -1 | 0 |
78 | 50 | 122 | 0 | -1 | 0 |
0 | 0 | 0 | 44 | 0 | 1 |
-4 | -1 | -1 | 0 | 19 | 0 |
0 | 0 | 0 | 1 | 0 | 27 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -1.3 | -1.7 | 0 | 0.6 | 0 |
-1.3 | 6 | -1.7 | 0 | -0.1 | 0 |
-1.7 | -1.7 | 9.9 | 0 | 0 | 0 |
0 | 0 | 0 | 23 | 0 | -0.9 |
0.6 | -0.1 | 0 | 0 | 53.6 | 0 |
0 | 0 | 0 | -0.9 | 0 | 36.8 |
Shear Modulus GV48 GPa |
Bulk Modulus KV126 GPa |
Shear Modulus GR34 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH41 GPa |
Bulk Modulus KVRH112 GPa |
Elastic Anisotropy2.29 |
Poisson's Ratio0.34 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Cu_pv O |
Final Energy/Atom-6.5685 eV |
Corrected Energy-58.7190 eV
-58.7190 eV = -52.5481 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 eV (MP Anion Correction)
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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)