material

YRh3C

ID:

mp-22120

DOI:

10.17188/1197359


Tags: Yttrium rhodium carbide (1/3/1)

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
-0.494 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
9.24 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]
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.001 223.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.001 158.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 87.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.001 121.7
BN (mp-984) <0 0 1> <1 1 1> 0.002 212.9
KCl (mp-23193) <1 1 1> <1 1 1> 0.003 212.9
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 158.0
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.005 91.2
InSb (mp-20012) <1 0 0> <1 0 0> 0.006 87.8
Te2W (mp-22693) <1 1 0> <1 1 0> 0.009 223.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.015 228.3
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.015 87.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.026 316.1
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.030 223.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.030 228.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.041 273.2
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.045 149.0
CdS (mp-672) <0 0 1> <1 0 0> 0.046 122.9
Cu (mp-30) <1 1 1> <1 1 1> 0.049 91.2
Cu (mp-30) <1 1 0> <1 1 0> 0.049 74.5
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.051 316.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.051 263.4
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.057 198.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.059 223.5
AlN (mp-661) <1 1 1> <1 1 0> 0.077 198.7
Au (mp-81) <1 1 1> <1 1 1> 0.084 30.4
Au (mp-81) <1 1 0> <1 1 0> 0.085 24.8
Au (mp-81) <1 0 0> <1 0 0> 0.085 17.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.098 87.8
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.099 212.9
InP (mp-20351) <1 1 0> <1 1 0> 0.110 49.7
InP (mp-20351) <1 0 0> <1 0 0> 0.111 35.1
Ga2O3 (mp-886) <0 1 0> <1 1 1> 0.133 212.9
GaTe (mp-542812) <1 0 1> <1 1 0> 0.136 99.3
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.137 122.9
C (mp-48) <1 0 1> <1 1 0> 0.146 322.8
Ni (mp-23) <1 0 0> <1 0 0> 0.157 158.0
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.174 223.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.181 212.9
CdS (mp-672) <1 0 1> <1 0 0> 0.184 193.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.185 121.7
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.202 99.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.205 87.8
Ag (mp-124) <1 1 1> <1 1 1> 0.206 30.4
Ag (mp-124) <1 1 0> <1 1 0> 0.206 24.8
Ag (mp-124) <1 0 0> <1 0 0> 0.207 17.6
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.222 124.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.231 280.9
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.244 316.1
GaTe (mp-542812) <1 0 0> <1 1 0> 0.249 223.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
306 142 142 0 0 0
142 306 142 0 0 0
142 142 306 0 0 0
0 0 0 78 0 0
0 0 0 0 78 0
0 0 0 0 0 78
Compliance Tensor Sij (10-12Pa-1)
4.6 -1.5 -1.5 0 0 0
-1.5 4.6 -1.5 0 0 0
-1.5 -1.5 4.6 0 0 0
0 0 0 12.8 0 0
0 0 0 0 12.8 0
0 0 0 0 0 12.8
Shear Modulus GV
80 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
79 GPa
Bulk Modulus KR
197 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: C Y_sv Rh_pv
Final Energy/Atom
-8.0425 eV
Corrected Energy
-40.2125 eV
-40.2125 eV = -40.2125 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77389

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)