material

Zn3Os
ID:

mp-971960
DOI:

10.17188/1313684

Material Details

Final Magnetic Moment
0.312 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
0.118 eV

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

Energy Above Hull / Atom
0.118 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
11.34 g/cm3

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

Decomposes To
Os + Zn
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
LaAlO3 (mp-2920) <1 0 0> <0 0 1> -0.121 286.1
LaF3 (mp-905) <0 0 1> <0 0 1> -0.094 136.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> -0.061 204.4
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.040 122.6
Ga2O3 (mp-886) <0 1 0> <0 0 1> -0.035 286.1
GaN (mp-804) <1 1 1> <0 0 1> -0.005 122.6
CdS (mp-672) <1 0 0> <1 0 1> 0.004 201.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.011 27.3
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.017 54.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.019 122.6
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.022 153.4
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.023 260.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.025 327.0
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.030 216.9
InSb (mp-20012) <1 0 0> <0 0 1> 0.031 177.1
LiTaO3 (mp-3666) <0 0 1> <1 0 1> 0.034 234.9
Mg (mp-153) <1 1 0> <1 1 0> 0.037 86.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.042 122.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.042 109.0
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.043 122.6
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.044 234.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.045 177.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.047 327.0
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.047 302.1
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.049 302.1
Al (mp-134) <1 1 0> <0 0 1> 0.056 299.8
CdWO4 (mp-19387) <1 0 1> <1 0 1> 0.056 134.3
LiTaO3 (mp-3666) <1 0 1> <1 1 1> 0.068 227.3
Te2W (mp-22693) <0 1 1> <1 1 0> 0.070 173.5
GaN (mp-804) <1 1 0> <1 1 0> 0.071 86.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.080 214.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.082 245.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.088 109.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.093 122.6
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.096 122.6
ZnO (mp-2133) <1 0 1> <1 0 1> 0.096 234.9
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.105 313.4
CdS (mp-672) <1 1 0> <0 0 1> 0.109 245.3
BN (mp-984) <0 0 1> <1 0 1> 0.109 201.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.112 218.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.113 327.0
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.119 43.4
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.121 286.1
GdScO3 (mp-5690) <1 0 1> <1 1 1> 0.122 227.3
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.122 216.9
GaTe (mp-542812) <0 0 1> <1 0 0> 0.124 153.4
C (mp-48) <1 0 0> <1 0 1> 0.125 134.3
AlN (mp-661) <1 0 0> <1 1 0> 0.126 173.5
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.133 276.1
BN (mp-984) <1 0 0> <1 0 0> 0.133 153.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
159 189 117 0 0 0
189 159 117 -0 0 0
117 117 213 0 0 0
0 -0 0 66 0 0
0 0 0 0 66 0
0 0 0 0 0 141
Compliance Tensor Sij (10-12Pa-1)
-14.7 19.2 -2.5 0 0 0
19.2 -14.7 -2.5 0 0 0
-2.5 -2.5 7.4 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.1 0
0 0 0 0 0 7.1
Shear Modulus GV
62 GPa
Bulk Modulus KV
153 GPa
Shear Modulus GR
-464 GPa
Bulk Modulus KR
153 GPa
Shear Modulus GVRH
-201 GPa
Bulk Modulus KVRH
153 GPa
Elastic Anisotropy
-5.66
Poisson's Ratio
1.67

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
UPb (mp-571407) 0.0786 0.331 2
Rb3Ac (mp-975055) 0.0778 0.464 2
Sc3Sb (mp-978546) 0.0118 0.090 2
Sc3Pb (mp-978531) 0.0419 0.038 2
Ho3Pb (mp-973992) 0.0658 0.096 2
GaCo2Ni (mp-20551) 0.6285 0.086 3
Na (mp-974920) 0.7272 0.003 1
Rb (mp-975519) 0.6026 0.003 1
Sn (mp-623511) 0.7181 0.067 1
Tl (mp-151) 0.7500 0.019 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
28
U Values
--
Pseudopotentials
VASP PAW: Zn Os_pv
Final Energy/Atom
-3.6401 eV
Corrected Energy
-14.5605 eV
-14.5605 eV = -14.5605 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)