material

ZrAsRu

ID:

mp-8221

DOI:

10.17188/1307975


Tags: Zirconium(II) ruthenium(I) arsenide Ruthenium zirconium arsenide (1/1/1)

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
-0.860 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
8.84 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
P62m [189]
Hall
P 6 2
Point Group
6m2
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]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 267.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.000 152.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 114.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 114.6
BN (mp-984) <0 0 1> <0 0 1> 0.004 38.2
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.005 177.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.005 267.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.016 38.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.017 38.2
Mg (mp-153) <0 0 1> <0 0 1> 0.019 114.6
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.021 209.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.024 267.4
CsI (mp-614603) <1 1 0> <1 0 0> 0.025 262.0
GaSe (mp-1943) <1 1 0> <1 0 0> 0.029 235.8
GaSe (mp-1943) <1 1 1> <1 0 0> 0.042 235.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.046 191.0
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.052 314.3
Te2W (mp-22693) <0 1 1> <1 0 1> 0.072 231.6
LiF (mp-1138) <1 1 1> <0 0 1> 0.073 114.6
SiC (mp-7631) <1 0 1> <1 1 1> 0.076 237.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.083 38.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.086 267.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.086 131.0
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.092 114.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.105 157.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.105 78.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.106 131.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.108 267.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.110 152.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.128 131.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.136 131.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.147 314.3
AlN (mp-661) <1 0 1> <0 0 1> 0.150 267.4
Fe2O3 (mp-24972) <1 0 1> <1 1 1> 0.151 296.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.157 235.8
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.161 305.6
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.166 226.9
GaTe (mp-542812) <1 0 0> <1 1 1> 0.167 177.9
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.182 152.8
C (mp-48) <1 1 1> <1 0 0> 0.188 340.5
ZrO2 (mp-2858) <0 1 1> <1 1 0> 0.205 272.2
ZnO (mp-2133) <1 1 1> <1 0 0> 0.206 288.1
Al (mp-134) <1 1 1> <0 0 1> 0.207 114.6
TiO2 (mp-390) <1 0 1> <1 1 1> 0.209 118.6
C (mp-66) <1 1 1> <0 0 1> 0.216 152.8
GaN (mp-804) <1 0 1> <1 0 0> 0.217 209.6
TePb (mp-19717) <1 0 0> <1 0 0> 0.217 131.0
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.223 231.6
WS2 (mp-224) <1 1 0> <1 1 1> 0.239 237.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.251 288.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
298 125 139 0 0 0
125 298 139 0 0 0
139 139 280 0 0 0
0 0 0 88 0 0
0 0 0 0 88 0
0 0 0 0 0 86
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.1 -1.8 0 0 0
-1.1 4.7 -1.8 0 0 0
-1.8 -1.8 5.3 0 0 0
0 0 0 11.3 0 0
0 0 0 0 11.3 0
0 0 0 0 0 11.6
Shear Modulus GV
84 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
83 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
84 GPa
Bulk Modulus KVRH
187 GPa
Elastic Anisotropy
0.04
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: As Zr_sv Ru_pv
Final Energy/Atom
-8.3515 eV
Corrected Energy
-75.1634 eV
-75.1634 eV = -75.1634 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35593
  • 611301

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)