material

BRh

ID:

mp-567164

DOI:

10.17188/1273735


Tags: Rhodium boride (1/1.1) Rhodium boride (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
Non-magnetic
Formation Energy / Atom
-0.383 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
9.12 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
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]
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 158.0
PbS (mp-21276) <1 1 1> <0 0 1> 0.004 187.6
CdS (mp-672) <0 0 1> <1 1 0> 0.009 122.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.009 158.0
LiGaO2 (mp-5854) <0 1 1> <1 0 1> 0.013 86.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.019 306.1
CdTe (mp-406) <1 1 1> <0 0 1> 0.031 306.1
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.031 226.6
Ag (mp-124) <1 1 0> <1 1 0> 0.037 24.5
GaN (mp-804) <1 0 1> <1 0 1> 0.037 189.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.045 226.6
Au (mp-81) <1 1 0> <1 1 0> 0.057 24.5
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.057 290.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.061 220.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.064 69.1
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.065 69.1
Mg (mp-153) <1 1 1> <1 1 1> 0.069 211.6
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.076 122.7
TiO2 (mp-390) <0 0 1> <1 0 1> 0.076 86.3
Mg (mp-153) <1 0 1> <1 0 1> 0.080 189.9
Cu (mp-30) <1 1 0> <1 1 0> 0.081 73.6
C (mp-48) <1 1 1> <1 0 0> 0.087 170.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.092 220.8
GdScO3 (mp-5690) <1 1 0> <1 0 1> 0.097 259.0
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.106 51.8
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.110 70.8
GaTe (mp-542812) <1 0 1> <1 1 0> 0.119 98.1
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.120 69.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.125 70.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.125 220.8
Cu (mp-30) <1 0 0> <1 0 1> 0.131 51.8
ZnSe (mp-1190) <1 1 0> <1 1 1> 0.136 185.1
Ag (mp-124) <1 1 1> <0 0 1> 0.145 29.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.145 127.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.166 266.6
LaAlO3 (mp-2920) <1 0 1> <1 0 1> 0.182 224.5
Te2W (mp-22693) <1 0 0> <1 1 1> 0.185 290.9
GaAs (mp-2534) <1 1 0> <1 1 1> 0.186 185.1
Ga2O3 (mp-886) <1 1 -1> <1 0 1> 0.192 241.7
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.199 220.8
KCl (mp-23193) <1 0 0> <1 0 1> 0.204 207.2
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.208 155.8
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.211 86.3
Te2W (mp-22693) <1 1 0> <1 1 0> 0.211 220.8
C (mp-66) <1 0 0> <1 0 1> 0.211 51.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.215 220.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.237 311.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.238 220.8
CdTe (mp-406) <1 1 0> <1 0 0> 0.249 311.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.250 325.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
420 206 239 0 0 0
206 420 239 0 0 0
239 239 298 0 0 0
0 0 0 150 0 0
0 0 0 0 150 0
0 0 0 0 0 107
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.3 -3.3 0 0 0
-0.3 4.4 -3.3 0 0 0
-3.3 -3.3 8.7 0 0 0
0 0 0 6.7 0 0
0 0 0 0 6.7 0
0 0 0 0 0 9.3
Shear Modulus GV
112 GPa
Bulk Modulus KV
279 GPa
Shear Modulus GR
91 GPa
Bulk Modulus KR
272 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
275 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
84
U Values
--
Pseudopotentials
VASP PAW: B Rh_pv
Final Energy/Atom
-7.3965 eV
Corrected Energy
-29.5860 eV
-29.5860 eV = -29.5860 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 24362
  • 150732

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)