material

Mg2SiNi3
ID:

mp-15779
DOI:

10.17188/1191365

Tags: High pressure experimental phase Magnesium nickel silicide (2/3/1)

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
Non-magnetic
Formation Energy / Atom
-0.464 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
5.28 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

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) <0 0 1> <0 0 1> 0.000 195.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.000 260.0
LiF (mp-1138) <1 1 1> <0 0 1> 0.000 86.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.000 281.7
MgO (mp-1265) <1 1 1> <0 0 1> 0.004 281.7
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.013 368.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.014 55.1
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.014 95.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.021 281.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.025 281.7
AlN (mp-661) <1 0 0> <1 0 0> 0.030 110.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.031 21.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.048 65.0
BN (mp-984) <0 0 1> <0 0 1> 0.051 21.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.059 195.0
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.067 195.0
AlN (mp-661) <0 0 1> <0 0 1> 0.069 260.0
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.074 195.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.075 260.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.083 260.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.083 260.0
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.088 151.7
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.089 86.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.097 346.7
Mg (mp-153) <1 1 0> <1 1 0> 0.106 286.1
BN (mp-984) <1 0 1> <0 0 1> 0.108 238.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.115 286.1
SiC (mp-8062) <1 0 0> <0 0 1> 0.119 151.7
Al (mp-134) <1 0 0> <0 0 1> 0.120 346.7
ZnO (mp-2133) <1 0 0> <1 1 0> 0.121 190.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.123 195.0
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.130 303.4
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.138 286.1
Al (mp-134) <1 1 0> <0 0 1> 0.139 346.7
SiC (mp-8062) <1 1 0> <0 0 1> 0.140 108.3
Ni (mp-23) <1 1 0> <0 0 1> 0.149 86.7
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.155 281.7
Ni (mp-23) <1 1 1> <0 0 1> 0.163 21.7
GaN (mp-804) <1 1 1> <0 0 1> 0.166 216.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.187 346.7
InAs (mp-20305) <1 1 1> <0 0 1> 0.200 65.0
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.204 275.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.207 325.0
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.207 281.7
Ni (mp-23) <1 0 0> <0 0 1> 0.224 238.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.225 65.0
GaSe (mp-1943) <0 0 1> <0 0 1> 0.228 86.7
AlN (mp-661) <1 1 0> <1 0 0> 0.243 55.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.250 21.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.276 275.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
228 68 72 11 -0 0
68 228 72 -11 0 0
72 72 266 -0 0 0
11 -11 -0 63 0 0
0 0 0 0 63 11
-0 0 0 0 11 80
Compliance Tensor Sij (10-12Pa-1)
5.2 -1.3 -1.1 -1.1 0 0
-1.3 5.2 -1.1 1.1 0 0
-1.1 -1.1 4.3 0 0 0
-1.1 1.1 0 16.2 0 0
0 0 0 0 16.2 -2.2
0 0 0 0 -2.2 12.8
Shear Modulus GV
75 GPa
Bulk Modulus KV
127 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
127 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
127 GPa
Elastic Anisotropy
0.22
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mg2Ni3P (mp-8969) 0.0803 0.000 3
Sm2GeRh3 (mp-31402) 0.2358 0.000 3
Ca2GePd3 (mp-1071127) 0.1158 0.000 3
Y2GeRh3 (mp-10214) 0.2304 0.000 3
Pr2GeRh3 (mp-1077830) 0.1830 0.000 3
NdMn2 (mp-1095569) 0.3197 0.185 2
TmMn2 (mp-30786) 0.2901 0.030 2
ErMn2 (mp-913259) 0.3085 0.050 2
SmMn2 (mp-1095689) 0.3446 0.151 2
NdMn2 (mp-569334) 0.2712 0.185 2
Co (mp-1072089) 0.5918 0.207 1
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: Mg_pv Si Ni_pv
Final Energy/Atom
-4.7937 eV
Corrected Energy
-28.7621 eV
-28.7621 eV = -28.7621 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 44926
Submitted by
User remarks:
  • High pressure experimental phase
  • Magnesium nickel silicide (2/3/1)

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)