material

ZrRu3C

ID:

mp-10706

DOI:

10.17188/1187304


Tags: Zirconium ruthenium carbide (1/3/1) High pressure experimental phase

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
-0.325 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
9.77 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 ↑ ↓

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]
BN (mp-984) <0 0 1> <1 1 1> 0.000 87.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 151.5
CsI (mp-614603) <1 1 0> <1 1 0> 0.001 261.8
GaN (mp-804) <0 0 1> <1 1 1> 0.002 116.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.005 87.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.011 134.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.020 336.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.026 151.5
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.033 214.2
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.036 204.1
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.064 303.0
C (mp-48) <0 0 1> <1 1 1> 0.075 204.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.081 309.4
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.083 261.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.083 95.2
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.091 116.6
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.092 95.2
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.096 67.3
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.106 87.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.108 214.2
InAs (mp-20305) <1 0 0> <1 0 0> 0.112 151.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.113 29.2
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.114 261.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.114 23.8
LiF (mp-1138) <1 0 0> <1 0 0> 0.119 16.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.135 214.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.137 87.5
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.140 151.5
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.144 303.0
WSe2 (mp-1821) <1 0 1> <1 1 0> 0.146 309.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.162 95.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.162 87.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.165 218.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.167 238.0
Mg (mp-153) <1 1 1> <1 0 0> 0.188 269.3
GaN (mp-804) <1 0 0> <1 1 0> 0.190 285.6
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.195 233.2
C (mp-66) <1 1 1> <1 1 1> 0.196 87.5
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.198 71.4
C (mp-66) <1 1 0> <1 1 0> 0.199 71.4
PbSe (mp-2201) <1 1 1> <1 1 1> 0.211 204.1
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.212 319.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.221 95.2
SiC (mp-8062) <1 1 0> <1 1 0> 0.224 214.2
Si (mp-149) <1 0 0> <1 0 0> 0.226 151.5
SiC (mp-8062) <1 0 0> <1 0 0> 0.232 151.5
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.237 29.2
Ge (mp-32) <1 1 0> <1 1 0> 0.238 47.6
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.240 29.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.242 151.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
505 133 133 0 0 0
133 505 133 0 0 0
133 133 505 0 0 0
0 0 0 140 0 0
0 0 0 0 140 0
0 0 0 0 0 140
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.5 -0.5 0 0 0
-0.5 2.2 -0.5 0 0 0
-0.5 -0.5 2.2 0 0 0
0 0 0 7.1 0 0
0 0 0 0 7.1 0
0 0 0 0 0 7.1
Shear Modulus GV
159 GPa
Bulk Modulus KV
257 GPa
Shear Modulus GR
156 GPa
Bulk Modulus KR
257 GPa
Shear Modulus GVRH
157 GPa
Bulk Modulus KVRH
257 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnBiO3 (mp-971706) 0.0000 0.381 3
BeZnO3 (mp-984552) 0.0000 0.759 3
ScBRh3 (mp-569875) 0.0000 0.000 3
SrMnO3 (mp-1017466) 0.0000 0.043 3
CaPd3C (mp-12572) 0.0000 0.238 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Ca3Sb2 (mp-1013546) 0.0000 0.379 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Mn4N (mp-505622) 0.0000 0.000 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Ca3As2 (mp-1096854) 0.0000 0.335 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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: C Zr_sv Ru_pv
Final Energy/Atom
-9.4451 eV
Corrected Energy
-47.2254 eV
-47.2254 eV = -47.2254 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 77282
Submitted by
User remarks:
  • Zirconium ruthenium carbide (1/3/1)
  • High pressure experimental phase

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)