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 OrderingNM |
Formation Energy / Atom-0.622 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.045 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. |
Density6.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPr4Ge7 + 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 176.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 299.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 299.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 369.6 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 196.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 158.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 246.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 264.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 211.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 316.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 272.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 158.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 272.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 158.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 140.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 369.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 316.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 123.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 88.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 193.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 17.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 123.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 281.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 334.4 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 289.4 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 204.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 228.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 264.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 264.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 88.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 193.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 334.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 17.6 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 88.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 316.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 352.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 228.8 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 264.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 140.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 369.6 |
BN (mp-984) | <0 0 1> | <1 1 0> | 289.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 228.8 |
BN (mp-984) | <1 0 1> | <1 0 0> | 204.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 264.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
62 | 57 | 54 | 0 | 0 | 0 |
57 | 62 | 54 | 0 | 0 | 0 |
54 | 54 | 100 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 46 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
103.8 | -87.2 | -9 | 0 | 0 | 0 |
-87.2 | 103.8 | -9 | 0 | 0 | 0 |
-9 | -9 | 19.7 | 0 | 0 | 0 |
0 | 0 | 0 | 86.1 | 0 | 0 |
0 | 0 | 0 | 0 | 86.1 | 0 |
0 | 0 | 0 | 0 | 0 | 21.6 |
Shear Modulus GV18 GPa |
Bulk Modulus KV62 GPa |
Shear Modulus GR8 GPa |
Bulk Modulus KR59 GPa |
Shear Modulus GVRH13 GPa |
Bulk Modulus KVRH60 GPa |
Elastic Anisotropy6.40 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
UCoSi (mp-20811) | 0.5677 | 0.078 | 3 |
EuZnGe (mp-1018702) | 0.5622 | 0.101 | 3 |
NdSiGe (mp-1077182) | 0.5368 | 0.042 | 3 |
LaAsRh (mp-10956) | 0.5631 | 0.000 | 3 |
PrSiGe (mp-1077510) | 0.4907 | 0.031 | 3 |
CeGe2 (mp-21055) | 0.1342 | 0.114 | 2 |
PuGe2 (mp-1016) | 0.1726 | 0.690 | 2 |
PrGe2 (mp-1077183) | 0.2783 | 0.044 | 2 |
SmGe2 (mp-12750) | 0.2647 | 0.078 | 2 |
CeGe2 (mp-917642) | 0.1330 | 0.114 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Pr_3 Ge_d |
Final Energy/Atom-5.2944 eV |
Corrected Energy-31.7662 eV
-31.7662 eV = -31.7662 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)