material

YRh
ID:

mp-191
DOI:

10.17188/1193920

Tags: Rhodium yttrium (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
NM
Formation Energy / Atom
-0.843 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
7.80 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 105972 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]
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.001 296.5
CdSe (mp-2691) <1 1 1> <1 1 1> 0.001 267.1
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 61.6
CdSe (mp-2691) <1 0 0> <1 0 0> 0.001 154.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.002 61.6
InP (mp-20351) <1 1 1> <1 1 1> 0.006 61.6
InP (mp-20351) <1 1 0> <1 1 0> 0.006 50.3
Mg (mp-153) <0 0 1> <1 1 1> 0.007 61.6
GaSb (mp-1156) <1 1 1> <1 1 1> 0.009 267.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.009 154.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.010 296.5
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.019 143.8
CdS (mp-672) <0 0 1> <1 1 1> 0.023 61.6
PbSe (mp-2201) <1 1 1> <1 1 1> 0.027 267.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.028 154.2
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.030 251.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.032 184.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.033 151.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.034 106.7
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.036 184.5
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.036 260.9
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.037 154.2
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.045 267.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.047 154.2
Ge (mp-32) <1 0 0> <1 0 0> 0.052 296.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.053 59.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.056 143.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.057 184.5
InAs (mp-20305) <1 1 1> <1 1 1> 0.059 267.1
Si (mp-149) <1 0 0> <1 0 0> 0.059 59.3
InAs (mp-20305) <1 0 0> <1 0 0> 0.061 154.2
TePb (mp-19717) <1 0 0> <1 0 0> 0.076 213.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.085 184.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.086 249.1
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.090 184.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.092 94.9
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.092 184.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.093 184.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.097 177.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.108 184.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.114 318.7
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.118 226.0
BN (mp-984) <1 1 0> <1 0 0> 0.121 237.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.122 61.6
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.123 318.7
PbS (mp-21276) <1 1 1> <1 1 1> 0.127 61.6
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.128 285.1
PbS (mp-21276) <1 1 0> <1 1 0> 0.129 50.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.138 234.8
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.139 189.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
176 75 75 0 0 0
75 176 75 0 0 0
75 75 176 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.3 -2.3 0 0 0
-2.3 7.6 -2.3 0 0 0
-2.3 -2.3 7.6 0 0 0
0 0 0 26.6 0 0
0 0 0 0 26.6 0
0 0 0 0 0 26.6
Shear Modulus GV
43 GPa
Bulk Modulus KV
109 GPa
Shear Modulus GR
42 GPa
Bulk Modulus KR
109 GPa
Shear Modulus GVRH
42 GPa
Bulk Modulus KVRH
109 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoTmZn2 (mp-983126) 0.0000 0.000 3
Pm2PtAu (mp-982772) 0.0000 0.000 3
Nd2IrAu (mp-973606) 0.0000 0.063 3
YbPrPd2 (mp-981530) 0.0000 0.007 3
YTmAl2 (mp-980662) 0.0000 0.016 3
TiFeCoSb (mp-998973) 0.0000 0.186 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.028 4
VFeCoSi (mp-1066609) 0.0000 0.002 4
VFeCoSb (mp-1066862) 0.0000 0.164 4
ErPd (mp-851) 0.0000 0.000 2
YbRu (mp-567116) 0.0000 0.228 2
PrIn (mp-20023) 0.0000 0.000 2
ReC (mp-1009731) 0.0000 1.115 2
ScCu (mp-1169) 0.0000 0.000 2
Cu (mp-998890) 0.0000 0.037 1
Kr (mp-974400) 0.0000 0.002 1
H2 (mp-632250) 0.0000 0.000 1
Ge (mp-998883) 0.0000 0.340 1
U (mp-108) 0.0000 0.271 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: Y_sv Rh_pv
Final Energy/Atom
-7.7453 eV
Corrected Energy
-15.4905 eV
-15.4905 eV = -15.4905 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 650541
  • 650536
  • 105972
  • 650535
  • 105973
  • 650527
  • 650530
Submitted by
User remarks:
  • Rhodium yttrium (1/1)

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)