material

NiGePt2
ID:

mp-29752
DOI:

10.17188/1204219

Tags: Nickel platinum germanide (1/2/1)

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
NM
Formation Energy / Atom
-0.332 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
15.18 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
Fmmm [69]
Hall
-F 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 87348 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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.

Apply Gaussian smoothing:

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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
C (mp-48) <1 0 0> <0 0 1> 0.010 57.7
WS2 (mp-224) <0 0 1> <0 1 1> 0.013 246.9
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.014 246.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.030 230.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.036 307.5
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.038 84.3
Mg (mp-153) <0 0 1> <0 1 1> 0.039 246.9
Si (mp-149) <1 1 0> <1 0 1> 0.041 84.3
BN (mp-984) <1 1 0> <1 0 1> 0.054 168.6
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.056 230.7
BN (mp-984) <1 1 1> <1 0 1> 0.057 168.6
C (mp-48) <1 1 1> <1 1 0> 0.059 170.1
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.060 102.8
Ni (mp-23) <1 0 0> <1 0 0> 0.061 61.5
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.061 246.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.063 307.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.063 61.5
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.070 230.7
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.078 168.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.078 307.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.079 61.5
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.079 253.0
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.086 307.5
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.096 173.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.099 307.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.099 307.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.102 246.0
CdS (mp-672) <1 0 1> <0 0 1> 0.111 230.7
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.114 230.7
DyScO3 (mp-31120) <1 0 0> <1 0 0> 0.121 184.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.127 61.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.138 307.5
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.141 253.0
AlN (mp-661) <0 0 1> <0 0 1> 0.146 288.4
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.151 184.5
BN (mp-984) <1 0 0> <0 0 1> 0.152 57.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.156 173.1
NdGaO3 (mp-3196) <0 1 0> <1 0 1> 0.156 84.3
YAlO3 (mp-3792) <0 1 0> <0 0 1> 0.166 115.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.168 288.4
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.173 176.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.179 61.5
C (mp-48) <1 1 0> <1 0 1> 0.180 168.6
GaN (mp-804) <1 1 1> <0 1 1> 0.182 246.9
NdGaO3 (mp-3196) <0 0 1> <0 1 1> 0.184 246.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.187 230.7
Cu (mp-30) <1 1 1> <0 1 1> 0.191 246.9
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.191 61.5
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.196 293.6
Cu (mp-30) <1 1 0> <1 0 1> 0.197 168.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
268 192 171 0 0 0
192 288 132 0 0 0
171 132 243 0 0 0
0 0 0 54 0 0
0 0 0 0 66 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
9.8 -4.5 -4.4 0 0 0
-4.5 6.7 -0.5 0 0 0
-4.4 -0.5 7.5 0 0 0
0 0 0 18.4 0 0
0 0 0 0 15.2 0
0 0 0 0 0 10.9
Shear Modulus GV
63 GPa
Bulk Modulus KV
199 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
194 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.59
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li12Mg3Si4 (mp-8331) 0.7350 0.009 3
AlPt3 (mp-607111) 0.4384 0.000 2
AlPd5 (mp-605663) 0.6215 0.000 2
GePt3 (mp-16315) 0.5690 0.000 2
PuGa (mp-29635) 0.4141 0.906 2
K3Mn (mp-1078656) 0.6742 0.653 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ge_d Pt
Final Energy/Atom
-5.9681 eV
Corrected Energy
-47.7449 eV
-47.7449 eV = -47.7449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 87348
Submitted by
User remarks:
  • Nickel platinum germanide (1/2/1)

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)