material

RbGe3
ID:

mp-862769
DOI:

10.17188/1309603

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.001 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.099 eV

The 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.

Density
4.17 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
RbGe + Ge
Band Gap
0.000 eV

In 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.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 321.9
AlN (mp-661) <0 0 1> <1 0 1> 184.2
AlN (mp-661) <1 0 0> <1 0 0> 111.5
AlN (mp-661) <1 1 0> <1 0 0> 185.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 146.6
BaF2 (mp-1029) <1 0 0> <1 0 1> 307.1
GaN (mp-804) <1 0 0> <1 1 0> 257.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 195.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 111.5
KCl (mp-23193) <1 0 0> <0 0 1> 244.4
KCl (mp-23193) <1 1 0> <1 1 1> 242.5
DyScO3 (mp-31120) <0 1 0> <1 0 1> 184.2
DyScO3 (mp-31120) <1 0 0> <1 1 0> 321.9
InAs (mp-20305) <1 0 0> <1 0 1> 307.1
InAs (mp-20305) <1 1 1> <0 0 1> 195.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 260.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 195.5
LiF (mp-1138) <1 0 0> <1 0 0> 223.0
AlN (mp-661) <1 0 1> <0 0 1> 195.5
CeO2 (mp-20194) <1 1 0> <1 0 1> 122.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 48.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 195.5
GaN (mp-804) <0 0 1> <1 0 0> 297.4
GaN (mp-804) <1 0 1> <0 0 1> 244.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 185.9
CdS (mp-672) <0 0 1> <0 0 1> 195.5
LiF (mp-1138) <1 1 1> <0 0 1> 195.5
Te2W (mp-22693) <0 1 1> <1 0 0> 297.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 193.2
TePb (mp-19717) <1 1 0> <1 1 1> 242.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 342.2
Ag (mp-124) <1 0 0> <1 0 0> 223.0
Ag (mp-124) <1 1 1> <1 0 0> 334.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 184.2
GaSe (mp-1943) <0 0 1> <1 0 1> 307.1
GaSe (mp-1943) <1 0 0> <1 0 0> 260.2
BN (mp-984) <0 0 1> <0 0 1> 48.9
BN (mp-984) <1 0 0> <1 0 0> 37.2
BN (mp-984) <1 0 1> <1 0 1> 61.4
BN (mp-984) <1 1 0> <0 0 1> 97.8
BN (mp-984) <1 1 1> <1 0 0> 297.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 195.5
MoS2 (mp-1434) <0 0 1> <1 0 0> 334.5
Al (mp-134) <1 0 0> <1 0 0> 260.2
Al (mp-134) <1 1 0> <1 0 0> 185.9
Al (mp-134) <1 1 1> <0 0 1> 195.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 111.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 64.4
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 128.8
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 307.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Re3Bi (mp-974568) 0.3353 0.988 2
PaB3 (mp-862847) 0.2085 0.000 2
PmB3 (mp-862984) 0.3176 0.000 2
RbSn3 (mp-867229) 0.2370 0.015 2
CsSn3 (mp-865565) 0.1597 0.056 2
KLi2As (mp-28994) 0.6626 0.000 3
BaLi2Si (mp-27454) 0.6794 0.000 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Rb_sv Ge_d
Final Energy/Atom
-3.7093 eV
Corrected Energy
-29.6745 eV
-29.6745 eV = -29.6745 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)