material

Ba(AsPd)2

ID:

mp-8237

DOI:

10.17188/1307985


Tags: Barium dipalladium arsenide

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
-0.763 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.014 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
7.33 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Ba(AsPd)2
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 ↑ ↓

  • 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]
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 175.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.000 175.9
Au (mp-81) <1 0 0> <0 0 1> 0.001 156.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.002 175.9
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.004 128.1
Ag (mp-124) <1 0 0> <0 0 1> 0.007 156.4
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.008 254.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.017 76.8
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.017 76.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.018 254.1
LaF3 (mp-905) <1 0 0> <1 0 1> 0.019 161.1
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.020 204.9
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.020 204.9
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.021 179.3
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.021 179.3
LiF (mp-1138) <1 1 1> <1 0 0> 0.024 230.5
CdTe (mp-406) <1 1 0> <1 1 1> 0.025 123.5
AlN (mp-661) <1 1 1> <1 0 0> 0.026 256.2
Ni (mp-23) <1 0 0> <0 0 1> 0.030 97.7
InSb (mp-20012) <1 1 0> <1 1 1> 0.032 123.5
LaF3 (mp-905) <1 0 1> <1 0 0> 0.034 281.8
PbSe (mp-2201) <1 0 0> <0 0 1> 0.035 39.1
CdWO4 (mp-19387) <1 1 0> <1 1 0> 0.036 326.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.038 136.8
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.040 326.0
Te2W (mp-22693) <1 1 0> <1 0 1> 0.040 225.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.041 156.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.044 156.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.053 253.6
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.054 39.1
AlN (mp-661) <0 0 1> <0 0 1> 0.056 136.8
Cu (mp-30) <1 1 0> <1 1 1> 0.057 164.6
CdSe (mp-2691) <1 1 0> <1 1 0> 0.058 108.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.060 39.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.061 254.1
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.062 58.6
GaSe (mp-1943) <1 0 0> <1 0 0> 0.063 204.9
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.063 41.2
GaSb (mp-1156) <1 1 0> <1 1 0> 0.065 108.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.069 108.7
SiC (mp-8062) <1 1 0> <1 1 1> 0.074 82.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.075 108.7
PbSe (mp-2201) <1 1 0> <1 1 0> 0.078 108.7
CaCO3 (mp-3953) <1 1 1> <1 0 0> 0.080 153.7
CdS (mp-672) <1 0 1> <1 1 0> 0.081 289.8
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.081 290.0
C (mp-66) <1 1 0> <1 1 1> 0.082 164.6
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.083 164.6
TePb (mp-19717) <1 1 0> <1 1 1> 0.084 123.5
CdSe (mp-2691) <1 0 0> <0 0 1> 0.085 39.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
122 31 33 0 0 0
31 122 33 0 0 0
33 33 74 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
9.5 -1.5 -3.6 0 0 0
-1.5 9.5 -3.6 0 0 0
-3.6 -3.6 16.8 0 0 0
0 0 0 41.7 0 0
0 0 0 0 41.7 0
0 0 0 0 0 45.2
Shear Modulus GV
29 GPa
Bulk Modulus KV
57 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: As Pd Ba_sv
Final Energy/Atom
-5.0806 eV
Corrected Energy
-25.4030 eV
-25.4030 eV = -25.4030 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36376

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)