material

Mg3Os

ID:

mp-978290

DOI:

10.17188/1315902


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
0.151 eV

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

Energy Above Hull / Atom
0.151 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
6.32 g/cm3

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

Decomposes To
Os + Mg
Band Gap
0.094 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.005 161.4
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.010 143.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.010 35.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.010 71.7
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.023 92.4
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.024 293.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.027 138.5
Si (mp-149) <1 1 0> <1 0 0> 0.028 293.9
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.030 130.6
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.036 335.3
CdS (mp-672) <1 0 1> <0 0 1> 0.036 197.3
Ni (mp-23) <1 0 0> <0 0 1> 0.037 161.4
TiO2 (mp-390) <0 0 1> <0 0 1> 0.042 71.7
CdS (mp-672) <1 0 0> <0 0 1> 0.046 143.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.047 17.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.050 130.6
InP (mp-20351) <1 0 0> <0 0 1> 0.055 35.9
BaF2 (mp-1029) <1 1 0> <1 0 1> 0.057 111.8
MoS2 (mp-1434) <1 0 0> <0 0 1> 0.059 269.1
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.060 125.6
CsI (mp-614603) <1 1 0> <1 0 0> 0.064 261.3
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.069 161.4
Te2W (mp-22693) <0 0 1> <0 0 1> 0.071 287.0
ZnO (mp-2133) <1 0 1> <0 0 1> 0.072 215.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.073 138.5
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.073 261.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.079 340.8
BN (mp-984) <1 0 0> <1 0 0> 0.082 98.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.082 195.9
KCl (mp-23193) <1 0 0> <0 0 1> 0.084 161.4
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.086 228.6
Au (mp-81) <1 1 0> <1 0 1> 0.090 74.5
GaTe (mp-542812) <0 0 1> <1 0 0> 0.093 228.6
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.095 261.3
GaTe (mp-542812) <1 0 1> <1 0 0> 0.101 98.0
CsI (mp-614603) <1 0 0> <1 1 0> 0.102 184.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.103 71.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.104 293.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.105 293.9
ZrO2 (mp-2858) <1 0 1> <1 1 1> 0.105 297.3
KTaO3 (mp-3614) <1 1 0> <1 1 1> 0.111 297.3
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.111 184.7
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.117 260.8
ZnO (mp-2133) <1 1 1> <0 0 1> 0.117 287.0
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.119 92.4
SrTiO3 (mp-4651) <1 1 1> <1 1 0> 0.119 138.5
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.125 130.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.126 277.1
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.128 184.7
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.130 269.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
114 58 83 -0 0 0
58 114 83 -0 0 0
83 83 92 0 0 -0
-0 -0 0 68 -0 0
0 0 0 -0 68 -0
0 0 -0 0 -0 57
Compliance Tensor Sij (10-12Pa-1)
33.8 15.9 -45.3 0 0 0
15.9 33.8 -45.3 0 0 0
-45.3 -45.3 93.4 0 0 0
0 0 0 14.7 0 0
0 0 0 0 14.7 0
0 0 0 0 0 17.6
Shear Modulus GV
45 GPa
Bulk Modulus KV
86 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
85 GPa
Shear Modulus GVRH
29 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
11.20
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Os_pv
Final Energy/Atom
-3.8485 eV
Corrected Energy
-15.3941 eV
-15.3941 eV = -15.3941 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)