material

RhN

ID:

mp-1009734

DOI:

10.17188/1326280


Tags: Rhodium nitride (1/1) - ZB-type High pressure experimental phase Rhodium nitride - zinc-blende type

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
0.320 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.320 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
7.87 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Rh + N2
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
F43m [216]
Hall
F 4 2 3
Point Group
43m
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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
C (mp-48) <0 0 1> <1 1 1> 37.0
C (mp-48) <1 0 0> <1 0 0> 235.0
C (mp-48) <1 0 1> <1 0 0> 320.4
C (mp-48) <1 1 0> <1 1 0> 271.9
C (mp-48) <1 1 1> <1 1 0> 302.1
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 128.2
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 120.8
LaAlO3 (mp-2920) <1 1 1> <1 1 0> 120.8
AlN (mp-661) <0 0 1> <1 1 1> 111.0
AlN (mp-661) <1 0 0> <1 1 0> 271.9
AlN (mp-661) <1 0 1> <1 1 1> 259.0
AlN (mp-661) <1 1 0> <1 1 0> 241.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 277.7
CeO2 (mp-20194) <1 1 0> <1 1 0> 120.8
CeO2 (mp-20194) <1 1 1> <1 1 1> 148.0
GaAs (mp-2534) <1 0 0> <1 0 0> 170.9
GaAs (mp-2534) <1 1 0> <1 1 0> 90.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 192.2
BaF2 (mp-1029) <1 1 0> <1 1 0> 332.3
BaF2 (mp-1029) <1 1 1> <1 1 1> 259.0
SiO2 (mp-6930) <0 0 1> <1 1 1> 148.0
SiO2 (mp-6930) <1 0 0> <1 1 0> 332.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 271.9
SiO2 (mp-6930) <1 1 0> <1 0 0> 235.0
SiO2 (mp-6930) <1 1 1> <1 1 0> 332.3
InAs (mp-20305) <1 1 0> <1 1 0> 332.3
InAs (mp-20305) <1 1 1> <1 1 1> 259.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 170.9
KTaO3 (mp-3614) <1 1 1> <1 1 1> 111.0
InP (mp-20351) <1 0 0> <1 0 0> 170.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 363.1
CdWO4 (mp-19387) <0 1 0> <1 1 0> 241.7
CdWO4 (mp-19387) <0 1 1> <1 1 1> 296.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 302.1
TePb (mp-19717) <1 0 0> <1 0 0> 42.7
Te2Mo (mp-602) <0 0 1> <1 0 0> 299.0
Te2Mo (mp-602) <1 0 1> <1 1 0> 211.5
Ni (mp-23) <1 0 0> <1 0 0> 106.8
Ni (mp-23) <1 1 1> <1 1 1> 148.0
GaSe (mp-1943) <0 0 1> <1 1 1> 37.0
BN (mp-984) <1 0 1> <1 0 0> 341.8
BN (mp-984) <1 1 0> <1 1 1> 259.0
BN (mp-984) <1 1 1> <1 0 0> 277.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 106.8
MoS2 (mp-1434) <1 0 1> <1 0 0> 277.7
Al (mp-134) <1 0 0> <1 0 0> 85.4
Al (mp-134) <1 1 0> <1 1 0> 90.6
Al (mp-134) <1 1 1> <1 1 1> 111.0
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 241.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 181.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 221 221 0 0 0
221 217 221 0 0 0
221 221 217 0 0 0
0 0 0 16 0 0
0 0 0 0 16 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
-135 68.2 68.2 0 0 0
68.2 -135 68.2 0 0 0
68.2 68.2 -135 0 0 0
0 0 0 64 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Shear Modulus GV
8 GPa
Bulk Modulus KV
220 GPa
Shear Modulus GR
-8 GPa
Bulk Modulus KR
220 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
220 GPa
Elastic Anisotropy
-10.20
Poisson's Ratio
0.50

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zn3CrS4 (mp-1080726) 0.0175 0.124 3
Zn3CrSe4 (mp-1095028) 0.0124 0.118 3
Zn3CrTe4 (mp-1087545) 0.0105 0.113 3
CdSnSb2 (mp-10063) 0.0250 0.000 3
GaCuS2 (mp-5238) 0.0192 0.001 3
FeCu2GeS4 (mp-917359) 0.0383 0.041 4
CoCu2GeS4 (mp-6498) 0.0382 0.061 4
CoCu2GeS4 (mp-560428) 0.0476 0.061 4
FeCu2GeS4 (mp-22053) 0.0260 0.041 4
FeCu2GeSe4 (mp-1087471) 0.0871 0.038 4
TaC (mp-1009832) 0.0000 0.520 2
BSb (mp-997618) 0.0000 0.369 2
SnC (mp-1009820) 0.0000 0.815 2
MoP (mp-1001837) 0.0000 0.895 2
RuC (mp-1009792) 0.0000 0.455 2
O2 (mp-1057818) 0.0000 1.954 1
Si (mp-149) 0.0000 0.000 1
Sn (mp-117) 0.0000 0.000 1
C (mp-66) 0.0000 0.134 1
Se (mp-12771) 0.0000 0.509 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: Rh_pv N
Final Energy/Atom
-7.3350 eV
Corrected Energy
-14.6699 eV
-14.6699 eV = -14.6699 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 183192
  • 167872
Submitted by
User remarks:
  • Rhodium nitride (1/1) - ZB-type
  • 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)