material

P3Rh

ID:

mp-1357

DOI:

10.17188/1189664


Tags: Rhodium phosphide (1/3) Rhodium phosphide (1/3) - I

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
-0.585 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
4.95 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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]
TiO2 (mp-390) <0 0 1> <1 0 0> 0.001 130.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.002 325.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.002 325.6
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.004 65.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.004 92.1
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.004 112.8
Al (mp-134) <1 0 0> <1 0 0> 0.004 65.1
Al (mp-134) <1 1 0> <1 1 0> 0.004 92.1
Al (mp-134) <1 1 1> <1 1 1> 0.004 112.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.008 260.5
ZnO (mp-2133) <0 0 1> <1 1 1> 0.010 112.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.014 325.6
Cu (mp-30) <1 0 0> <1 0 0> 0.016 65.1
KCl (mp-23193) <1 0 0> <1 0 0> 0.022 325.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.024 65.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.024 92.1
AlN (mp-661) <1 0 1> <1 0 0> 0.036 195.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.044 184.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.047 112.8
C (mp-48) <1 0 1> <1 0 0> 0.051 260.5
Ni (mp-23) <1 1 0> <1 1 0> 0.058 276.3
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.076 184.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.140 184.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.151 65.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.151 92.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.154 92.1
CdS (mp-672) <1 1 1> <1 0 0> 0.154 260.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.170 184.2
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.172 92.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.204 65.1
GaAs (mp-2534) <1 0 0> <1 0 0> 0.224 65.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.225 92.1
LiF (mp-1138) <1 1 0> <1 0 0> 0.233 325.6
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.246 65.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.253 92.1
BN (mp-984) <1 0 1> <1 1 0> 0.267 184.2
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.287 195.4
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.289 130.2
BN (mp-984) <1 0 0> <1 0 0> 0.307 195.4
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.330 325.6
InP (mp-20351) <1 0 0> <1 0 0> 0.346 325.6
Ge (mp-32) <1 0 0> <1 0 0> 0.373 65.1
Ge (mp-32) <1 1 0> <1 1 0> 0.373 92.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.379 276.3
Au (mp-81) <1 1 0> <1 1 0> 0.386 276.3
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.406 130.2
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.445 276.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.462 92.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.493 276.3
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.516 195.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
277 88 88 0 0 0
88 277 88 0 0 0
88 88 277 0 0 0
0 0 0 96 0 0
0 0 0 0 96 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
4.3 -1 -1 0 0 0
-1 4.3 -1 0 0 0
-1 -1 4.3 0 0 0
0 0 0 10.4 0 0
0 0 0 0 10.4 0
0 0 0 0 0 10.4
Shear Modulus GV
96 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
96 GPa
Bulk Modulus KR
151 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
151 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
7
U Values
--
Pseudopotentials
VASP PAW: P Rh_pv
Final Energy/Atom
-6.4766 eV
Corrected Energy
-103.6262 eV
-103.6262 eV = -103.6262 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23712
  • 647995
  • 43724

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)