Final Magnetic Moment0.001 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-0.171 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density7.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToZrMn2 |
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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Au (mp-81) | <1 1 0> | <0 0 1> | -0.310 | 147.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | -0.237 | 147.5 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | -0.131 | 273.8 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | -0.126 | 316.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | -0.031 | 189.6 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | -0.004 | 189.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | -0.002 | 231.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.001 | 147.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.001 | 21.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.001 | 273.8 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.002 | 273.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.003 | 84.3 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.007 | 210.7 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.028 | 84.3 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.032 | 162.8 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.032 | 162.8 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.035 | 168.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 0.038 | 210.7 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.043 | 273.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.047 | 63.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.052 | 122.1 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 0.055 | 203.5 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.072 | 273.8 |
ZrO2 (mp-2858) | <1 1 0> | <1 1 0> | 0.078 | 281.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.078 | 105.3 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.082 | 168.5 |
C (mp-48) | <1 0 1> | <0 0 1> | 0.083 | 316.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.084 | 281.9 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.086 | 203.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.095 | 284.9 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.104 | 281.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.106 | 141.0 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.111 | 162.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.112 | 21.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.112 | 210.7 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.118 | 320.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.119 | 63.2 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.120 | 281.9 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 1> | 0.123 | 320.8 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.124 | 231.7 |
KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 0.133 | 231.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.155 | 168.5 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.156 | 141.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.163 | 281.9 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.166 | 284.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.169 | 273.8 |
C (mp-48) | <1 0 0> | <0 0 1> | 0.171 | 189.6 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.174 | 273.8 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.181 | 229.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.182 | 141.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
173 | 177 | 114 | 0 | 0 | 0 |
177 | 173 | 114 | 0 | 0 | 0 |
114 | 114 | 257 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
0 | 0 | 0 | 0 | 52 | 0 |
0 | 0 | 0 | 0 | 0 | -2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-141.5 | 145.5 | -1.8 | 0 | 0 | 0 |
145.5 | -141.5 | -1.8 | 0 | 0 | 0 |
-1.8 | -1.8 | 5.5 | 0 | 0 | 0 |
0 | 0 | 0 | 19.1 | 0 | 0 |
0 | 0 | 0 | 0 | 19.1 | 0 |
0 | 0 | 0 | 0 | 0 | -573.9 |
Shear Modulus GV34 GPa |
Bulk Modulus KV157 GPa |
Shear Modulus GR-5 GPa |
Bulk Modulus KR157 GPa |
Shear Modulus GVRH15 GPa |
Bulk Modulus KVRH157 GPa |
Elastic Anisotropy-42.00 |
Poisson's Ratio0.45 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NdMgNi4 (mp-11194) | 0.2019 | 0.000 | 3 |
YbNi4Au (mp-1024977) | 0.2048 | 0.040 | 3 |
Zr2Fe3Ge (mp-21040) | 0.1815 | 0.113 | 3 |
Zr2Fe3Si (mp-16336) | 0.1992 | 0.099 | 3 |
Ta2V3Si (mp-1095672) | 0.1580 | 0.000 | 3 |
GdOs2 (mp-510184) | 0.0559 | 0.000 | 2 |
HfAl2 (mp-12657) | 0.0576 | 0.000 | 2 |
HfMn2 (mp-11449) | 0.0462 | 0.000 | 2 |
ZrAl2 (mp-2772) | 0.0676 | 0.000 | 2 |
ZrMn2 (mp-571459) | 0.0405 | 0.017 | 2 |
Co (mp-1072089) | 0.2048 | 0.199 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Mn_pv |
Final Energy/Atom-9.1279 eV |
Corrected Energy-109.5346 eV
-109.5346 eV = -109.5346 eV (uncorrected energy)
|
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)