material

ZrRu

ID:

mp-214

DOI:

10.17188/1196847


Tags: Zirconium ruthenium (1/1) - B2 Ruthenium zirconium (1/1)

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
Unknown
Formation Energy / Atom
-0.660 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
9.03 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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%)

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]
TePb (mp-19717) <1 1 1> <1 1 1> 0.000 74.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.000 60.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.000 43.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.001 167.6
Si (mp-149) <1 0 0> <1 0 0> 0.001 269.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.002 269.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.006 56.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.006 45.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.011 118.5
Ag (mp-124) <1 0 0> <1 0 0> 0.021 86.2
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.022 21.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.034 45.7
SiC (mp-7631) <1 0 1> <1 1 0> 0.034 335.2
Cu (mp-30) <1 1 0> <1 1 0> 0.054 167.6
Mg (mp-153) <0 0 1> <1 1 1> 0.054 167.9
Al (mp-134) <1 1 1> <1 0 0> 0.066 226.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 167.6
SiC (mp-7631) <1 1 1> <1 1 0> 0.070 243.8
CdS (mp-672) <1 1 1> <1 1 1> 0.091 261.3
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.094 226.3
Al (mp-134) <1 1 0> <1 1 0> 0.103 45.7
Au (mp-81) <1 0 0> <1 0 0> 0.108 86.2
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.110 213.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.111 75.4
NaCl (mp-22862) <1 0 0> <1 1 0> 0.111 228.5
AlN (mp-661) <1 0 1> <1 0 0> 0.117 247.8
TeO2 (mp-2125) <1 1 0> <1 1 1> 0.118 298.6
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.138 45.7
SiC (mp-8062) <1 0 0> <1 0 0> 0.147 97.0
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.156 259.0
WS2 (mp-224) <1 1 1> <1 0 0> 0.175 237.0
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.202 43.1
InP (mp-20351) <1 1 1> <1 1 1> 0.204 242.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.211 269.3
LaF3 (mp-905) <1 0 0> <1 0 0> 0.212 53.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.215 226.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.219 45.7
InP (mp-20351) <1 0 0> <1 0 0> 0.219 140.1
AlN (mp-661) <1 0 0> <1 0 0> 0.234 140.1
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.234 60.9
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.237 121.9
Ni (mp-23) <1 1 0> <1 1 0> 0.273 137.1
C (mp-48) <1 0 1> <1 0 0> 0.276 161.6
Ni (mp-23) <1 0 0> <1 0 0> 0.288 97.0
BN (mp-984) <1 0 0> <1 1 0> 0.291 213.3
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.298 53.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.300 107.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.302 137.1
TeO2 (mp-2125) <0 0 1> <1 1 0> 0.320 228.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.338 86.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
334 111 111 0 0 0
111 334 111 0 0 0
111 111 334 0 0 0
0 0 0 65 0 0
0 0 0 0 65 0
0 0 0 0 0 65
Compliance Tensor Sij (10-12Pa-1)
3.6 -0.9 -0.9 0 0 0
-0.9 3.6 -0.9 0 0 0
-0.9 -0.9 3.6 0 0 0
0 0 0 15.3 0 0
0 0 0 0 15.3 0
0 0 0 0 0 15.3
Shear Modulus GV
84 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
78 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
81 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Ru_pv
Final Energy/Atom
-9.5680 eV
Corrected Energy
-19.1360 eV
-19.1360 eV = -19.1360 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181289
  • 650789
  • 106022

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)