material

BaPd2

ID:

mp-1687

DOI:

10.17188/1192214


Tags: High pressure experimental phase Barium palladium (1/2)

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
-0.576 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
8.65 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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.000 66.1
GaAs (mp-2534) <1 1 0> <1 1 0> 0.000 93.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.000 114.5
WS2 (mp-224) <0 0 1> <1 1 1> 0.000 114.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.002 187.1
BN (mp-984) <0 0 1> <1 1 1> 0.003 114.5
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.004 66.1
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.004 93.5
CdTe (mp-406) <1 1 0> <1 1 0> 0.006 187.1
Mg (mp-153) <0 0 1> <1 1 1> 0.008 114.5
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.010 114.5
Ge (mp-32) <1 0 0> <1 0 0> 0.010 66.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.010 114.5
Ge (mp-32) <1 1 0> <1 1 0> 0.011 93.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.011 280.6
C (mp-66) <1 0 0> <1 0 0> 0.012 330.7
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.031 280.6
Ni (mp-23) <1 1 0> <1 1 0> 0.032 280.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.039 66.1
GaSe (mp-1943) <0 0 1> <1 1 1> 0.040 114.5
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.040 280.6
LiF (mp-1138) <1 1 0> <1 1 0> 0.041 93.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.042 114.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.048 66.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.051 93.5
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.051 114.5
KCl (mp-23193) <1 0 0> <1 0 0> 0.059 330.7
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.063 330.7
Cu (mp-30) <1 0 0> <1 0 0> 0.067 66.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.070 198.4
AlN (mp-661) <1 0 1> <1 0 0> 0.072 198.4
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.073 93.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.083 264.5
Al (mp-134) <1 0 0> <1 0 0> 0.095 66.1
Al (mp-134) <1 1 0> <1 1 0> 0.100 93.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.101 330.7
Al (mp-134) <1 1 1> <1 1 1> 0.101 114.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.103 187.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.104 330.7
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.105 132.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.109 132.3
BN (mp-984) <1 0 1> <1 0 0> 0.110 264.5
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.110 93.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.119 330.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.132 132.3
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.140 132.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.146 93.5
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.155 264.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.160 66.1
CdS (mp-672) <1 1 1> <1 0 0> 0.162 264.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
94 59 59 0 0 0
59 94 59 0 0 0
59 59 94 0 0 0
0 0 0 32 0 0
0 0 0 0 32 0
0 0 0 0 0 32
Compliance Tensor Sij (10-12Pa-1)
20.7 -8 -8 0 0 0
-8 20.7 -8 0 0 0
-8 -8 20.7 0 0 0
0 0 0 30.8 0 0
0 0 0 0 30.8 0
0 0 0 0 0 30.8
Shear Modulus GV
26 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
71 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
71 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbNi4Au (mp-1024977) 0.0000 0.040 3
TmInCu4 (mp-1024957) 0.0028 0.000 3
GdNi4Au (mp-1077131) 0.0027 0.001 3
YbCu4Au (mp-1077165) 0.0028 0.000 3
GdInCu4 (mp-1077293) 0.0009 0.000 3
CsBi2 (mp-23163) 0.0000 0.000 2
PuIr2 (mp-2840) 0.0000 0.198 2
PrOs2 (mp-2498) 0.0000 0.029 2
ThIr2 (mp-1187) 0.0000 0.000 2
TaCo2 (mp-1799) 0.0000 0.017 2
Co (mp-1072089) 0.0000 0.207 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: Pd Ba_sv
Final Energy/Atom
-4.6729 eV
Corrected Energy
-28.0375 eV
-28.0375 eV = -28.0375 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58671
  • 616027
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium palladium (1/2)

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)