material

BPd2

ID:

mp-7424

DOI:

10.17188/1287962


Tags: Palladium boride (2/1)

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
-0.272 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
9.52 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
Pnnm [58]
Hall
-P 2 2n
Point Group
mmm
Crystal System
orthorhombic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Al (mp-134) <1 0 0> <0 0 1> 0.010 196.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.011 90.5
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.012 196.1
Te2W (mp-22693) <1 0 0> <0 1 0> 0.018 98.1
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.020 88.8
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.023 261.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.029 196.0
MgO (mp-1265) <1 1 0> <0 1 0> 0.032 179.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.033 226.2
DyScO3 (mp-31120) <1 1 1> <0 0 1> 0.033 211.1
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.034 228.8
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.036 245.1
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.037 277.8
Mg (mp-153) <1 0 1> <0 0 1> 0.038 75.4
PbS (mp-21276) <1 0 0> <1 0 1> 0.041 144.6
Cu (mp-30) <1 1 0> <1 0 0> 0.044 74.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.047 320.9
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 0.057 74.1
Mg (mp-153) <0 0 1> <0 0 1> 0.057 105.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.057 118.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.060 196.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.062 105.6
WS2 (mp-224) <0 0 1> <0 0 1> 0.062 105.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.068 222.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.072 118.4
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.075 211.1
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.076 81.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.076 256.3
YVO4 (mp-19133) <1 1 0> <0 1 0> 0.084 65.4
Si (mp-149) <1 1 1> <1 0 1> 0.084 260.3
GaTe (mp-542812) <1 1 0> <0 1 0> 0.085 196.1
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.086 346.8
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.088 260.3
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.100 123.4
CdWO4 (mp-19387) <1 0 1> <0 1 0> 0.100 179.8
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.101 245.1
MoS2 (mp-1434) <1 0 1> <0 0 1> 0.107 135.7
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.108 265.8
CsI (mp-614603) <1 0 0> <0 1 0> 0.108 245.1
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.111 212.5
Ge (mp-32) <1 1 0> <1 1 0> 0.113 236.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.113 226.2
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.116 320.9
AlN (mp-661) <1 0 0> <0 1 1> 0.120 111.2
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.122 212.5
PbS (mp-21276) <1 1 0> <1 0 1> 0.123 202.5
GaP (mp-2490) <1 1 1> <1 0 1> 0.124 260.3
LiAlO2 (mp-3427) <1 0 0> <0 1 0> 0.133 32.7
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.138 81.7
C (mp-48) <1 0 0> <0 1 1> 0.138 133.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
224 180 140 0 0 0
180 228 140 0 0 0
140 140 242 0 0 0
0 0 0 55 0 0
0 0 0 0 39 0
0 0 0 0 0 88
Compliance Tensor Sij (10-12Pa-1)
13.1 -8.8 -2.5 0 0 0
-8.8 12.6 -2.2 0 0 0
-2.5 -2.2 6.9 0 0 0
0 0 0 18 0 0
0 0 0 0 25.6 0
0 0 0 0 0 11.3
Shear Modulus GV
52 GPa
Bulk Modulus KV
179 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
179 GPa
Elastic Anisotropy
1.08
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: B Pd
Final Energy/Atom
-5.9467 eV
Corrected Energy
-35.6802 eV
-35.6802 eV = -35.6802 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 615164
  • 10487

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)