Final Magnetic Moment1.407 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.397 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density7.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr3Ge + Nd4Ge7 + Ge |
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 ClassificationTI*
|
SubclassificationSEBR†
|
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 247.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 164.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 230.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.5 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 141.5 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 241.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 247.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 176.9 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 61.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 353.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 263.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 61.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 1> | 208.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 283.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 241.6 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 193.3 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 141.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.1 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 306.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 283.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 70.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 176.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.8 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 96.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 96.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 230.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 164.5 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 96.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 263.2 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 70.8 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 176.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 230.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 318.4 |
BN (mp-984) | <0 0 1> | <1 0 0> | 318.4 |
BN (mp-984) | <1 0 0> | <1 0 0> | 283.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 230.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 338.2 |
BN (mp-984) | <1 1 1> | <1 0 1> | 241.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 98.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 296.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 131.6 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 247.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 241.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 283.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 70.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 164.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 241.6 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
185 | 63 | 42 | 0 | 0 | 0 |
63 | 185 | 42 | 0 | 0 | 0 |
42 | 42 | 147 | 0 | 0 | 0 |
0 | 0 | 0 | 61 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 61 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.4 | -1.9 | -1.3 | 0 | 0 | 0.0 |
-1.9 | 6.4 | -1.3 | 0 | 0 | 0.0 |
-1.3 | -1.3 | 7.5 | 0 | 0 | -0.0 |
0 | 0 | 0 | 16.5 | 0.0 | 0 |
0 | 0 | 0 | 0.0 | 16.5 | 0 |
0.0 | 0.0 | -0.0 | 0 | 0 | 16.5 |
Shear Modulus GV61 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR61 GPa |
Bulk Modulus KR88 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeCrGe3 (mp-20650) | 0.0268 | 0.000 | 3 |
PrCrGe3 (mp-13007) | 0.0131 | 0.076 | 3 |
SmCrGe3 (mp-13009) | 0.0080 | 0.035 | 3 |
LaCrGe3 (mp-1080078) | 0.0332 | 0.024 | 3 |
NdCrGe3 (mp-13008) | 0.0111 | 0.028 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nd_3 Cr_pv Ge_d |
Final Energy/Atom-6.0517 eV |
Corrected Energy-60.5171 eV
Uncorrected energy = -60.5171 eV
Corrected energy = -60.5171 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)