material

Ba(P2Pd)2

ID:

mp-28895

DOI:

10.17188/1202971


Tags: High pressure experimental phase Barium palladium phosphide (1/2/4)

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
-0.667 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
5.52 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
I4/mmm [139]
Hall
-I 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%)

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]
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.003 330.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.005 165.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.015 190.1
SiC (mp-7631) <1 0 0> <1 1 0> 0.016 234.0
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.023 190.1
ZrO2 (mp-2858) <0 1 1> <1 0 1> 0.024 315.0
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.025 237.6
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.027 165.4
Si (mp-149) <1 0 0> <0 0 1> 0.029 237.6
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.044 124.1
LiF (mp-1138) <1 0 0> <1 0 1> 0.045 252.0
GaSe (mp-1943) <0 0 1> <1 0 0> 0.046 165.4
Mg (mp-153) <0 0 1> <1 0 0> 0.048 165.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.049 95.1
MgO (mp-1265) <1 0 0> <0 0 1> 0.050 237.6
Cu (mp-30) <1 0 0> <0 0 1> 0.056 237.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.056 190.1
CdS (mp-672) <1 0 1> <1 1 1> 0.059 226.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.073 190.1
Mg (mp-153) <1 1 0> <1 0 1> 0.085 315.0
MgO (mp-1265) <1 1 1> <1 0 0> 0.092 124.1
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.092 330.9
GaN (mp-804) <1 0 1> <1 0 0> 0.096 248.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.101 330.9
Mg (mp-153) <1 0 1> <1 0 0> 0.102 248.2
KCl (mp-23193) <1 1 0> <1 0 0> 0.103 289.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.105 285.2
AlN (mp-661) <1 0 0> <1 1 0> 0.106 234.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.106 165.4
WS2 (mp-224) <0 0 1> <1 0 0> 0.106 165.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.115 206.8
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.120 175.5
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.131 206.8
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.137 252.0
LiTaO3 (mp-3666) <1 1 0> <1 0 1> 0.138 126.0
C (mp-48) <1 1 0> <1 1 0> 0.138 234.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.144 190.1
Al (mp-134) <1 1 0> <1 0 0> 0.148 206.8
Au (mp-81) <1 0 0> <1 1 0> 0.156 175.5
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.162 292.5
Au (mp-81) <1 1 0> <1 0 0> 0.162 124.1
GaN (mp-804) <1 0 0> <1 1 1> 0.175 150.7
ZnO (mp-2133) <1 0 1> <1 1 1> 0.176 301.5
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.176 124.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.183 206.8
GaSb (mp-1156) <1 0 0> <0 0 1> 0.185 190.1
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.193 189.0
InP (mp-20351) <1 0 0> <1 1 0> 0.197 175.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.200 165.4
CdS (mp-672) <1 0 0> <0 0 1> 0.208 142.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
125 67 67 0 0 0
67 138 60 0 0 0
67 60 138 0 0 0
0 0 0 26 0 0
0 0 0 0 39 0
0 0 0 0 0 39
Compliance Tensor Sij (10-12Pa-1)
12.6 -4.3 -4.3 0 0 0
-4.3 10.4 -2.4 0 0 0
-4.3 -2.4 10.4 0 0 0
0 0 0 39 0 0
0 0 0 0 25.4 0
0 0 0 0 0 25.4
Shear Modulus GV
35 GPa
Bulk Modulus KV
88 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
88 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
88 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.33

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(NiP2)2 (mp-571420) 0.3891 0.000 3
Ba(NiP2)2 (mp-28927) 0.2506 0.000 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: Ba_sv Pd P
Final Energy/Atom
-5.5112 eV
Corrected Energy
-38.5784 eV
-38.5784 eV = -38.5784 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 75020
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium palladium phosphide (1/2/4)

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)