material

Mg(P2Rh3)2

ID:

mp-10440

DOI:

10.17188/1187122


Tags: Magnesium rhodium phosphide (1/6/4)

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
-0.738 eV

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

Energy Above Hull / Atom
0.016 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
8.20 g/cm3

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

Decomposes To
PRh2 + P2Rh + Mg4P6Rh7
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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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%)

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]
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 306.6
InSb (mp-20012) <1 1 1> <1 1 0> 0.008 305.3
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.012 75.5
CdTe (mp-406) <1 1 1> <1 1 0> 0.014 305.3
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.015 218.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.016 226.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.016 306.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.022 218.0
SrTiO3 (mp-4651) <1 0 0> <1 1 1> 0.022 309.0
Ga2O3 (mp-886) <1 0 1> <1 1 1> 0.027 185.4
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.038 43.6
GaN (mp-804) <1 1 1> <1 1 0> 0.038 305.3
WS2 (mp-224) <1 0 0> <1 0 0> 0.050 226.6
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.059 125.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.060 151.1
Ni (mp-23) <1 1 0> <1 1 0> 0.073 87.2
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.079 352.5
CdSe (mp-2691) <1 1 0> <1 1 0> 0.080 218.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.082 327.3
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.083 261.7
BN (mp-984) <0 0 1> <1 0 0> 0.084 176.2
Mg (mp-153) <1 1 1> <1 1 0> 0.084 305.3
CdS (mp-672) <1 1 0> <1 1 0> 0.091 348.9
AlN (mp-661) <1 1 0> <1 0 0> 0.095 327.3
GaSb (mp-1156) <1 1 0> <1 1 0> 0.095 218.0
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.099 309.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.106 226.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.111 218.0
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.117 125.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.118 277.0
InAs (mp-20305) <1 1 0> <1 1 0> 0.125 218.0
PbSe (mp-2201) <1 1 0> <1 1 0> 0.126 218.0
Ge (mp-32) <1 1 1> <1 1 0> 0.126 174.4
Te2W (mp-22693) <0 1 0> <1 1 0> 0.130 218.0
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.142 125.9
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.145 75.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.164 352.5
CdS (mp-672) <1 0 1> <1 0 0> 0.165 327.3
AlN (mp-661) <1 0 0> <1 0 0> 0.171 302.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.177 226.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.189 130.8
SiC (mp-7631) <1 0 0> <1 1 1> 0.190 185.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.199 226.6
TbScO3 (mp-31119) <0 1 0> <1 1 1> 0.202 309.0
SiC (mp-7631) <0 0 1> <1 1 0> 0.205 130.8
Ag (mp-124) <1 1 0> <1 1 0> 0.212 218.0
C (mp-66) <1 0 0> <1 0 0> 0.220 25.2
Mg (mp-153) <1 0 0> <1 1 1> 0.225 247.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.228 201.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.238 125.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
319 152 161 -0 0 0
152 319 161 0 -0 0
161 161 261 0 -0 0
0 0 0 45 0 0
0 0 -0 0 45 0
0 0 0 -0 0 83
Compliance Tensor Sij (10-12Pa-1)
4.8 -1.2 -2.3 0 0 0
-1.2 4.8 -2.3 0 0 0
-2.3 -2.3 6.6 0 0 0
0 0 0 22.4 0 0
0 0 0 0 22.4 0
0 0 0 0 0 12
Shear Modulus GV
63 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
58 GPa
Bulk Modulus KR
204 GPa
Shear Modulus GVRH
60 GPa
Bulk Modulus KVRH
204 GPa
Elastic Anisotropy
0.42
Poisson's Ratio
0.37

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv P Rh_pv
Final Energy/Atom
-6.8570 eV
Corrected Energy
-75.4271 eV
-75.4271 eV = -75.4271 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 89610

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)