material

Zn3Ru
ID:

mp-1380
DOI:

10.17188/1189757

Tags: Ruthenium zinc (1/3) Ruthenium stannide (1/3) Ruthenium zinc (1/3) - nanocrystalline

Material Details

Final Magnetic Moment
0.011 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.152 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
8.80 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 155990 from Topological Materials Database
Topological Classification
TI*
Subclassification
SEBR†
* Topological insulator
† Split Elementary Band Representations

Band Structure and Density of States

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

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]
NaCl (mp-22862) <1 0 0> <0 0 1> 0.000 129.6
C (mp-66) <1 0 0> <0 0 1> 0.001 115.2
PbS (mp-21276) <1 0 0> <0 0 1> 0.001 72.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.006 243.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.007 129.6
NaCl (mp-22862) <1 1 0> <1 0 1> 0.009 182.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.014 100.8
SiC (mp-7631) <1 1 1> <0 0 1> 0.016 244.7
BN (mp-984) <0 0 1> <0 0 1> 0.017 115.2
AlN (mp-661) <1 0 1> <1 0 0> 0.017 177.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.022 158.3
Te2Mo (mp-602) <1 0 1> <1 1 0> 0.023 167.3
SiC (mp-11714) <1 1 1> <0 0 1> 0.025 273.5
TiO2 (mp-390) <0 0 1> <0 0 1> 0.028 14.4
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.029 182.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.032 72.0
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.034 230.3
Al (mp-134) <1 0 0> <0 0 1> 0.036 129.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.039 118.3
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.043 230.3
SiC (mp-8062) <1 1 1> <1 1 0> 0.045 167.3
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.046 259.1
GaSe (mp-1943) <1 0 1> <0 0 1> 0.046 273.5
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.053 115.2
GaSe (mp-1943) <1 0 0> <0 0 1> 0.053 201.5
ZnO (mp-2133) <1 0 1> <0 0 1> 0.058 215.9
SiC (mp-7631) <0 0 1> <1 1 0> 0.059 83.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.064 129.6
Ag (mp-124) <1 1 0> <0 0 1> 0.064 316.7
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.070 304.4
Al (mp-134) <1 1 0> <1 0 1> 0.074 182.7
TiO2 (mp-390) <1 1 0> <0 0 1> 0.074 259.1
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.081 215.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.082 129.6
AlN (mp-661) <1 1 1> <1 1 1> 0.087 84.9
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.089 230.3
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.090 177.5
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.092 129.6
Mg (mp-153) <1 1 1> <0 0 1> 0.093 244.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.093 72.0
CdTe (mp-406) <1 1 1> <1 0 1> 0.103 304.4
InSb (mp-20012) <1 1 1> <1 0 1> 0.107 304.4
BN (mp-984) <1 0 0> <0 0 1> 0.107 57.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.109 115.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.113 230.3
GaTe (mp-542812) <0 0 1> <1 0 1> 0.118 304.4
Au (mp-81) <1 1 0> <0 0 1> 0.118 316.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.127 177.5
InP (mp-20351) <1 0 0> <0 0 1> 0.134 72.0
AlN (mp-661) <1 0 0> <0 0 1> 0.134 158.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
178 132 105 0 0 0
132 178 105 0 0 0
105 105 200 0 0 0
0 0 0 81 0 0
0 0 0 0 81 0
0 0 0 0 0 92
Compliance Tensor Sij (10-12Pa-1)
13.5 -8.4 -2.6 0 0 0
-8.4 13.5 -2.6 0 0 0
-2.6 -2.6 7.8 0 0 0
0 0 0 12.3 0 0
0 0 0 0 12.3 0
0 0 0 0 0 10.8
Shear Modulus GV
65 GPa
Bulk Modulus KV
138 GPa
Shear Modulus GR
50 GPa
Bulk Modulus KR
138 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
138 GPa
Elastic Anisotropy
1.52
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
InCuPt2 (mp-639659) 0.1962 0.000 3
TiAgHg2 (mp-30341) 0.2188 0.141 3
MnGaNi2 (mp-1066921) 0.1972 0.305 3
FeNiPt2 (mp-13463) 0.2378 0.227 3
TiCdHg2 (mp-11300) 0.1990 0.085 3
Cr8Ni50Mo15W2 (mp-767372) 0.2961 0.028 4
CrFeCoNi (mp-1012640) 0.3230 0.118 4
CrFeCoNi (mp-1096923) 0.3096 0.193 4
ThH3 (mp-861653) 0.1917 0.049 2
HfCd (mp-1007758) 0.1848 0.000 2
InPd3 (mp-1078721) 0.1689 0.000 2
LiMg3 (mp-1094567) 0.1915 0.028 2
TlPd3 (mp-1079938) 0.1806 0.000 2
K (mp-972981) 0.2586 0.008 1
Pr (mp-567630) 0.2598 0.008 1
Sc (mp-1055932) 0.2845 0.052 1
Eu (mp-1057315) 0.2721 0.000 1
Pr (mp-1059528) 0.2749 0.010 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: Zn Ru_pv
Final Energy/Atom
-3.4149 eV
Corrected Energy
-27.3194 eV
-27.3194 eV = -27.3194 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 155990
  • 416747
  • 249448
Submitted by
User remarks:
  • Ruthenium zinc (1/3) - nanocrystalline

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)