material

Ni5Ge3
ID:

mp-1428
DOI:

10.17188/1190591

Material Details

Final Magnetic Moment
-0.116 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Unknown
Formation Energy / Atom
-0.314 eV

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

Energy Above Hull / Atom
0.000 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
8.52 g/cm3

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

Decomposes To
Stable
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
C2/c [15]
Hall
-C 2yc
Point Group
2/m
Crystal System
monoclinic
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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

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 0 0> 300.2
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 295.8
LaAlO3 (mp-2920) <1 1 0> <1 0 -1> 125.8
AlN (mp-661) <0 0 1> <1 1 0> 219.2
AlN (mp-661) <1 0 0> <1 0 0> 128.6
AlN (mp-661) <1 0 1> <1 0 0> 214.4
AlN (mp-661) <1 1 0> <1 1 0> 219.2
CeO2 (mp-20194) <1 1 0> <1 0 -1> 125.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 257.3
GaAs (mp-2534) <1 0 0> <1 1 0> 292.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 171.5
GaN (mp-804) <0 0 1> <1 0 0> 214.4
GaN (mp-804) <1 0 0> <1 0 0> 300.2
GaN (mp-804) <1 0 1> <1 0 0> 171.5
SiO2 (mp-6930) <1 0 0> <0 0 1> 219.3
KCl (mp-23193) <1 1 0> <1 0 0> 171.5
DyScO3 (mp-31120) <0 0 1> <1 0 0> 343.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 219.3
InAs (mp-20305) <1 1 0> <1 0 0> 171.5
ZnSe (mp-1190) <1 0 0> <1 1 0> 292.3
KTaO3 (mp-3614) <1 1 0> <1 0 -1> 251.6
CdS (mp-672) <1 0 0> <1 0 0> 85.8
CdS (mp-672) <1 1 0> <0 0 1> 146.2
LiF (mp-1138) <1 0 0> <1 0 -1> 251.6
LiF (mp-1138) <1 1 0> <1 0 -1> 251.6
Te2W (mp-22693) <0 0 1> <0 1 0> 177.5
Te2W (mp-22693) <0 1 1> <0 0 1> 292.3
Te2W (mp-22693) <1 0 0> <1 0 0> 300.2
YVO4 (mp-19133) <1 1 0> <1 0 0> 128.6
TePb (mp-19717) <1 0 0> <0 0 1> 219.3
TePb (mp-19717) <1 1 0> <1 0 -1> 62.9
Te2Mo (mp-602) <0 0 1> <0 1 0> 295.8
Ag (mp-124) <1 1 0> <1 0 0> 257.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 -1> 251.6
GaSe (mp-1943) <0 0 1> <1 0 1> 102.0
BN (mp-984) <0 0 1> <1 0 0> 214.4
BN (mp-984) <1 0 0> <1 1 1> 117.9
BN (mp-984) <1 0 1> <0 1 1> 282.1
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 219.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 128.6
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 292.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 343.0
CdTe (mp-406) <1 0 0> <0 0 1> 219.3
MoS2 (mp-1434) <0 0 1> <1 0 0> 214.4
Al (mp-134) <1 1 0> <1 0 -1> 251.6
LiTaO3 (mp-3666) <1 0 1> <0 1 0> 295.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 171.5
CdTe (mp-406) <1 1 0> <1 0 -1> 62.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 219.2
TiO2 (mp-2657) <1 0 1> <0 1 1> 282.1
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
ScCd7 (mp-31502) 0.5797 0.000 2
Na2In (mp-31430) 0.6464 0.000 2
Zr8Ni21 (mp-30260) 0.6190 0.021 2
Hf8Ni21 (mp-27165) 0.6125 0.040 2
Mn5Ge2 (mp-704981) 0.5899 0.090 2
Li8Zn2Ge3 (mp-569373) 0.5791 0.000 3
Yb(Al5Fe)2 (mp-12789) 0.6877 0.000 3
Ga3Ni13Ge6 (mp-30029) 0.6899 0.000 3
Li13(Ga7Cu2)3 (mp-31194) 0.6579 0.000 3
Li17(AgSn2)3 (mp-567528) 0.6365 0.010 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
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ge_d
Final Energy/Atom
-5.6583 eV
Corrected Energy
-90.5325 eV
-90.5325 eV = -90.5325 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)