material

Ba(PPd)2

ID:

mp-8236

DOI:

10.17188/1307984


Tags: Barium dipalladium phosphide

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
NM
Formation Energy / Atom
-0.797 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
6.43 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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.003 139.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.003 98.8
GaAs (mp-2534) <1 1 0> <1 1 0> 0.009 139.7
GaAs (mp-2534) <1 0 0> <1 0 0> 0.009 98.8
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.012 197.8
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.015 148.7
Si (mp-149) <1 0 0> <0 0 1> 0.018 148.7
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.019 172.9
SiO2 (mp-6930) <1 1 1> <1 1 1> 0.031 158.3
Ge (mp-32) <1 1 0> <1 1 0> 0.032 139.7
Ge (mp-32) <1 0 0> <1 0 0> 0.034 98.8
C (mp-66) <1 0 0> <1 0 1> 0.034 154.5
KP(HO2)2 (mp-23959) <0 1 1> <1 0 1> 0.036 216.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.038 223.0
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.039 197.6
Al (mp-134) <1 1 0> <1 1 0> 0.041 69.9
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.043 216.4
Ni (mp-23) <1 1 0> <1 1 1> 0.047 158.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.048 172.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.048 148.7
AlN (mp-661) <1 1 0> <1 0 0> 0.054 247.0
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.055 172.9
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.056 172.9
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.057 172.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.057 69.9
GaN (mp-804) <1 0 0> <0 0 1> 0.057 185.9
Ni (mp-23) <1 1 1> <1 0 0> 0.058 148.2
KP(HO2)2 (mp-23959) <0 1 0> <1 0 1> 0.062 154.5
C (mp-48) <0 0 1> <1 0 0> 0.066 74.1
LiF (mp-1138) <1 1 0> <1 1 0> 0.070 69.9
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.070 216.4
C (mp-48) <1 1 1> <0 0 1> 0.073 204.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.074 297.4
Mg (mp-153) <1 1 0> <1 1 0> 0.079 314.3
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.080 69.9
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.081 216.4
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.081 279.4
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.085 334.6
ZnO (mp-2133) <1 0 0> <1 0 1> 0.086 123.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.087 197.6
Al (mp-134) <1 0 0> <0 0 1> 0.089 148.7
ZnO (mp-2133) <1 0 1> <1 1 0> 0.089 139.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.093 222.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.093 223.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.094 241.6
YVO4 (mp-19133) <0 0 1> <1 0 1> 0.097 154.5
TiO2 (mp-390) <1 0 1> <0 0 1> 0.104 316.0
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.104 247.0
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.112 139.7
Cu (mp-30) <1 0 0> <1 0 1> 0.115 154.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 26 34 0 0 0
26 142 34 0 0 0
34 34 87 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 21
Compliance Tensor Sij (10-12Pa-1)
7.8 -0.8 -2.8 0 0 0
-0.8 7.8 -2.8 0 0 0
-2.8 -2.8 13.7 0 0 0
0 0 0 38.9 0 0
0 0 0 0 38.9 0
0 0 0 0 0 47
Shear Modulus GV
33 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(AsPd)2 (mp-8237) 0.4599 0.014 3
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: P Pd Ba_sv
Final Energy/Atom
-5.4169 eV
Corrected Energy
-27.0843 eV
-27.0843 eV = -27.0843 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36375
Submitted by
User remarks:
  • Barium dipalladium phosphide

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)