material

SrNi3Ge2

ID:

mp-12521

DOI:

10.17188/1188956


Tags: Strontium nickel germanide (1/3/2)

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
Unknown
Formation Energy / Atom
-0.452 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
6.69 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdTe (mp-406) <1 1 1> <0 0 1> 0.000 228.3
Au (mp-81) <1 1 1> <0 0 1> 0.000 271.2
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 57.1
InSb (mp-20012) <1 1 1> <0 0 1> 0.001 228.3
SiC (mp-8062) <1 1 1> <0 0 1> 0.004 99.9
BN (mp-984) <1 1 1> <1 0 1> 0.004 237.8
Cu (mp-30) <1 1 1> <0 0 1> 0.004 271.2
C (mp-48) <0 0 1> <0 0 1> 0.005 99.9
GaAs (mp-2534) <1 1 1> <0 0 1> 0.007 57.1
Al (mp-134) <1 0 0> <0 0 1> 0.011 114.2
Ag (mp-124) <1 1 1> <0 0 1> 0.017 271.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.019 228.3
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.022 114.2
GaN (mp-804) <0 0 1> <0 0 1> 0.027 171.3
InP (mp-20351) <1 1 1> <0 0 1> 0.028 185.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.031 328.2
Ge (mp-32) <1 1 1> <0 0 1> 0.042 57.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.043 228.3
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.045 228.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.053 228.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.054 271.2
CdS (mp-672) <0 0 1> <0 0 1> 0.056 185.5
MgF2 (mp-1249) <0 0 1> <1 1 0> 0.058 199.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.060 288.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.062 271.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.063 185.5
CdS (mp-672) <1 0 1> <0 0 1> 0.064 228.3
Mg (mp-153) <1 1 1> <0 0 1> 0.066 271.2
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.068 185.5
TiO2 (mp-390) <1 1 1> <0 0 1> 0.069 328.2
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.070 185.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.075 114.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.078 228.3
BN (mp-984) <0 0 1> <0 0 1> 0.079 171.3
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.084 285.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.087 214.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.089 256.9
AlN (mp-661) <1 0 0> <0 0 1> 0.093 142.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.095 228.3
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.096 271.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.100 271.2
BaF2 (mp-1029) <1 0 0> <1 1 0> 0.100 199.9
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.103 271.2
WS2 (mp-224) <1 0 0> <0 0 1> 0.105 228.3
InAs (mp-20305) <1 1 0> <0 0 1> 0.108 214.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.123 299.7
Al (mp-134) <1 1 0> <0 0 1> 0.124 114.2
ZnTe (mp-2176) <1 1 0> <0 0 1> 0.124 214.1
BN (mp-984) <1 1 0> <0 0 1> 0.128 271.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.136 271.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
155 116 38 0 -0 0
116 155 38 0 -0 -0
38 38 133 0 0 0
0 0 0 37 0 -0
-0 -0 0 0 37 0
-0 -0 0 -0 0 19
Compliance Tensor Sij (10-12Pa-1)
15 -11 -1.2 0 0 0
-11 15 -1.2 0 0 0
-1.2 -1.2 8.2 0 0 0
0 0 0 27.1 0 0
0 0 0 0 27.1 0
0 0 0 0 0 51.9
Shear Modulus GV
35 GPa
Bulk Modulus KV
92 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
86 GPa
Shear Modulus GVRH
32 GPa
Bulk Modulus KVRH
89 GPa
Elastic Anisotropy
1.22
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Ni_pv Ge_d Sr_sv
Final Energy/Atom
-5.1624 eV
Corrected Energy
-61.9489 eV
-61.9489 eV = -61.9489 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 419660

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)