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-1.988 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density4.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO |
Band Gap0.000 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Groupmm2 |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 286.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 311.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 72.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 72.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 171.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 165.2 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 57.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 152.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 171.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 364.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 239.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 166.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 239.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 280.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 133.6 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 132.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 145.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 135.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 57.2 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 165.2 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 173.8 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 264.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 190.8 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 95.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 242.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 72.8 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 239.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 165.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 187.2 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 260.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 239.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.2 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 304.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 152.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 208.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 197.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 209.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 195.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 95.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 132.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 239.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 190.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 297.4 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 166.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 197.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 208.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
129 | 87 | 54 | 0 | 0 | 0 |
87 | 129 | 54 | 0 | 0 | 0 |
54 | 54 | 136 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 21 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
14.7 | -8.9 | -2.3 | 0 | 0 | 0 |
-8.9 | 14.7 | -2.3 | 0 | 0 | 0 |
-2.3 | -2.3 | 9.1 | 0 | 0 | 0 |
0 | 0 | 0 | 28.1 | 0 | 0 |
0 | 0 | 0 | 0 | 28.1 | 0 |
0 | 0 | 0 | 0 | 0 | 47.2 |
Shear Modulus GV32 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR29 GPa |
Bulk Modulus KR86 GPa |
Shear Modulus GVRH30 GPa |
Bulk Modulus KVRH87 GPa |
Elastic Anisotropy0.50 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MnZn4O5 (mp-774024) | 0.2234 | 0.008 | 3 |
MgSnN2 (mp-1029791) | 0.1268 | 0.000 | 3 |
ZnSnN2 (mp-1029469) | 0.2205 | 0.000 | 3 |
Mg2SbN3 (mp-1029378) | 0.1593 | 0.000 | 3 |
Zn2SbN3 (mp-1029334) | 0.2277 | 0.004 | 3 |
Li4Fe3CoO8 (mp-771610) | 0.2621 | 0.067 | 4 |
LiCo7O7F (mp-764039) | 0.2028 | 0.061 | 4 |
LiCo5O5F (mp-764225) | 0.2277 | 0.069 | 4 |
Li4VGa3O8 (mp-772233) | 0.2784 | 0.040 | 4 |
Li2ZnSnS4 (mp-555186) | 0.2858 | 0.000 | 4 |
CoO (mp-561373) | 0.0747 | 0.000 | 2 |
TbSe (mp-10645) | 0.0342 | 0.525 | 2 |
CdO (mp-13119) | 0.0383 | 0.007 | 2 |
ZrN (mp-13126) | 0.0528 | 0.447 | 2 |
CoO (mp-19128) | 0.0729 | 0.000 | 2 |
Ge (mp-1007760) | 0.2726 | 0.121 | 1 |
Si (mp-165) | 0.2788 | 0.011 | 1 |
C (mp-611426) | 0.4176 | 0.146 | 1 |
C (mp-47) | 0.2848 | 0.162 | 1 |
Ge (mp-1091415) | 0.4175 | 0.008 | 1 |
Explore more synthesis descriptions for materials of composition MnO.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv O |
Final Energy/Atom-7.8515 eV |
Corrected Energy-72.3446 eV
-72.3446 eV = -62.8120 eV (uncorrected energy) - 6.7234 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)