material

Mg2Ni

ID:

mp-2137

DOI:

10.17188/1196813


Tags: Dimagnesium nickel Magnesium nickel (2/1) Magnesium nickel hydride (6/3/0.9)

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
-0.180 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
3.48 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
P6222 [180]
Hall
P 62 2c (0 0 1)
Point Group
622
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]
C (mp-48) <0 0 1> <0 0 1> 0.000 163.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 303.8
CdTe (mp-406) <1 1 1> <0 0 1> 0.002 303.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.004 163.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.005 303.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.005 93.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.012 23.4
BaTiO3 (mp-5986) <0 0 1> <1 1 1> 0.016 241.0
MgO (mp-1265) <1 1 1> <0 0 1> 0.021 93.5
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.022 280.4
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.031 136.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.036 210.3
GaN (mp-804) <0 0 1> <0 0 1> 0.039 280.4
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.045 136.5
KCl (mp-23193) <1 1 1> <0 0 1> 0.046 70.1
GaN (mp-804) <1 0 1> <0 0 1> 0.046 327.2
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.050 23.4
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.053 116.8
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.054 118.2
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.056 280.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.058 373.9
Ni (mp-23) <1 1 1> <0 0 1> 0.059 280.4
GaN (mp-804) <1 1 0> <1 0 1> 0.061 144.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.065 280.4
KTaO3 (mp-3614) <1 0 0> <1 1 1> 0.065 241.0
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.073 204.8
BN (mp-984) <0 0 1> <0 0 1> 0.078 70.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.082 350.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.082 210.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.087 280.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.089 210.3
AlN (mp-661) <0 0 1> <0 0 1> 0.100 163.6
ZnO (mp-2133) <1 1 1> <1 0 1> 0.104 288.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.105 303.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.109 204.8
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.113 303.8
TePb (mp-19717) <1 1 1> <0 0 1> 0.117 303.8
Cu (mp-30) <1 1 0> <0 0 1> 0.123 93.5
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.124 233.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.127 118.2
Al (mp-134) <1 1 1> <0 0 1> 0.130 373.9
Au (mp-81) <1 1 0> <0 0 1> 0.144 373.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.149 257.1
KCl (mp-23193) <1 0 0> <1 1 1> 0.151 120.5
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.155 118.2
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.157 140.2
Mg (mp-153) <0 0 1> <0 0 1> 0.160 163.6
Mg (mp-153) <1 0 1> <0 0 1> 0.164 327.2
TiO2 (mp-390) <1 0 1> <1 0 0> 0.172 273.0
ZnO (mp-2133) <0 0 1> <1 0 0> 0.173 273.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 43 38 0 0 0
43 114 38 0 0 -0
38 38 125 0 -0 -0
0 0 0 20 0 0
0 0 -0 0 20 0
0 -0 -0 0 0 35
Compliance Tensor Sij (10-12Pa-1)
10.8 -3.3 -2.2 0 0 0
-3.3 10.8 -2.2 0 0 0
-2.2 -2.2 9.4 0 0 0
0 0 0 49.6 0 0
0 0 0 0 49.6 0
0 0 0 0 0 28.2
Shear Modulus GV
31 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.51
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
14
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Ni_pv
Final Energy/Atom
-3.1680 eV
Corrected Energy
-57.0232 eV
-57.0232 eV = -57.0232 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108579
  • 56068
  • 104839
  • 104840
  • 162411
  • 104912
  • 654775
  • 30713
  • 30714

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)