material

Be2PdRh

ID:

mp-866115

DOI:

10.17188/1311372


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
-0.649 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
8.54 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InP (mp-20351) <1 0 0> <1 0 0> 0.001 283.5
C (mp-48) <0 0 1> <1 1 1> 0.002 163.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.002 157.5
GaSe (mp-1943) <0 0 1> <1 1 1> 0.005 163.7
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.006 157.5
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.007 218.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.017 163.7
Au (mp-81) <1 0 0> <1 0 0> 0.027 157.5
MgO (mp-1265) <1 1 1> <1 1 1> 0.034 218.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.038 63.0
Ag (mp-124) <1 1 0> <1 1 0> 0.045 267.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.049 283.5
Mg (mp-153) <1 0 0> <1 0 0> 0.054 252.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.084 163.7
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.084 63.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.091 283.5
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.093 133.6
Ag (mp-124) <1 0 0> <1 0 0> 0.098 157.5
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.105 94.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.119 63.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.120 44.5
Au (mp-81) <1 1 0> <1 1 0> 0.128 267.3
GaN (mp-804) <1 0 0> <1 0 0> 0.158 252.0
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.164 283.5
C (mp-66) <1 0 0> <1 0 0> 0.168 63.0
AlN (mp-661) <0 0 1> <1 0 0> 0.173 315.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.194 157.5
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.205 252.0
BN (mp-984) <1 0 1> <1 1 0> 0.210 178.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.210 31.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.213 133.6
CdS (mp-672) <1 0 0> <1 1 0> 0.214 311.8
GaN (mp-804) <1 1 0> <1 1 0> 0.229 89.1
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.240 31.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.242 283.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.262 157.5
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.268 315.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.295 252.0
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.297 63.0
ZnO (mp-2133) <1 1 1> <1 1 0> 0.300 311.8
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.300 218.2
CsI (mp-614603) <1 1 0> <1 1 0> 0.302 89.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.314 44.5
CsI (mp-614603) <1 0 0> <1 0 0> 0.319 63.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.323 157.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.334 220.5
ZnO (mp-2133) <1 1 0> <1 1 0> 0.343 89.1
GaN (mp-804) <1 1 1> <1 1 0> 0.345 311.8
WS2 (mp-224) <1 1 0> <1 0 0> 0.357 157.5
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.359 44.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
377 109 109 0 0 -0
109 377 109 -0 0 0
109 109 377 0 -0 0
0 -0 0 83 0 0
0 0 -0 0 83 0
-0 0 0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.7 0 0 0
-0.7 3 -0.7 0 0 0
-0.7 -0.7 3 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
103 GPa
Bulk Modulus KV
198 GPa
Shear Modulus GR
98 GPa
Bulk Modulus KR
198 GPa
Shear Modulus GVRH
100 GPa
Bulk Modulus KVRH
198 GPa
Elastic Anisotropy
0.29
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSb (mp-998973) 0.0000 0.198 4
TiAlFeCo (mp-998980) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
CeAg (mp-2756) 0.0000 0.090 2
GdIn (mp-21005) 0.0000 0.000 2
CaPd (mp-213) 0.0000 0.000 2
BeCu (mp-2323) 0.0000 0.011 2
PuBi (mp-1002230) 0.0000 0.000 2
PrDyMg2 (mp-862757) 0.0000 0.003 3
AlB2Pb (mp-631514) 0.0000 1.807 3
Lu2TcPd (mp-865413) 0.0000 0.100 3
ErMgHg2 (mp-863674) 0.0000 0.000 3
TiNbTc2 (mp-865655) 0.0000 0.000 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.098 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.035 1
Al (mp-998860) 0.0000 0.095 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: Be_sv Pd Rh_pv
Final Energy/Atom
-5.6554 eV
Corrected Energy
-22.6214 eV
-22.6214 eV = -22.6214 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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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)