material

BaPd5

ID:

mp-2606

DOI:

10.17188/1201099


Tags: Barium palladium (1/5)

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
-0.340 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
9.23 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
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]
TePb (mp-19717) <1 0 0> <1 0 1> 0.012 257.8
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.019 300.6
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.036 326.7
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.038 223.1
Ag (mp-124) <1 0 0> <1 0 1> 0.039 257.8
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.040 257.8
AlN (mp-661) <1 1 1> <1 1 1> 0.048 254.2
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.051 184.1
C (mp-48) <1 0 1> <1 1 0> 0.052 257.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.052 326.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.055 123.9
GaN (mp-804) <1 1 0> <1 0 1> 0.057 147.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.058 198.3
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.059 257.6
SiC (mp-7631) <0 0 1> <0 0 1> 0.062 108.9
SiC (mp-11714) <0 0 1> <0 0 1> 0.069 108.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.082 54.5
AlN (mp-661) <0 0 1> <0 0 1> 0.089 108.9
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.091 173.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.096 173.5
SiC (mp-11714) <1 1 1> <1 0 1> 0.097 110.5
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.102 190.6
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.106 152.5
GaN (mp-804) <0 0 1> <0 0 1> 0.106 27.2
Au (mp-81) <1 0 0> <1 0 1> 0.110 257.8
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.114 272.7
CdS (mp-672) <0 0 1> <0 0 1> 0.144 108.9
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.160 257.8
GaN (mp-804) <1 1 1> <1 0 0> 0.163 123.9
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.167 173.5
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.167 173.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.167 74.4
C (mp-48) <1 0 0> <1 1 1> 0.170 152.5
Mg (mp-153) <0 0 1> <1 0 0> 0.172 123.9
LiAlO2 (mp-3427) <1 1 1> <1 1 0> 0.172 214.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.174 173.5
C (mp-48) <0 0 1> <0 0 1> 0.175 108.9
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.187 257.8
MoSe2 (mp-1634) <1 0 1> <1 1 0> 0.194 257.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.194 190.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.199 108.9
GaP (mp-2490) <1 1 0> <1 0 0> 0.202 173.5
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.203 198.3
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.208 173.5
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.209 173.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.222 326.7
BN (mp-984) <1 1 1> <1 0 0> 0.224 272.7
Mg (mp-153) <1 1 0> <1 0 1> 0.238 147.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.249 54.5
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.251 123.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
134 70 78 0 0 0
70 134 78 0 0 0
78 78 184 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
11.4 -4.1 -3.1 0 0 0
-4.1 11.4 -3.1 0 0 0
-3.1 -3.1 8 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 31
Shear Modulus GV
41 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.23
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Pd Ba_sv
Final Energy/Atom
-4.9717 eV
Corrected Energy
-29.8305 eV
-29.8305 eV = -29.8305 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58672
  • 616030

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)