material

Ba(AsPd)2

ID:

mp-6962

DOI:

10.17188/1284973


Tags: Barium dipalladium diarsenide

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
-0.757 eV

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

Energy Above Hull / Atom
0.020 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
7.56 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
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 ↑ ↓

  • 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]
KP(HO2)2 (mp-23959) <1 1 0> <1 1 0> 0.007 137.1
GaN (mp-804) <0 0 1> <1 1 1> 0.008 71.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.008 164.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.009 41.1
C (mp-66) <1 0 0> <0 0 1> 0.010 102.7
WS2 (mp-224) <1 0 1> <0 0 1> 0.010 184.8
KP(HO2)2 (mp-23959) <1 0 1> <1 1 0> 0.014 137.1
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.021 214.6
GaAs (mp-2534) <1 0 0> <0 0 1> 0.024 164.2
Al (mp-134) <1 0 0> <0 0 1> 0.026 82.1
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.028 308.0
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.029 246.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.029 164.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.031 242.3
ZnO (mp-2133) <1 1 0> <1 0 0> 0.031 242.3
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.034 164.2
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.036 164.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.036 266.9
Si (mp-149) <1 0 0> <0 0 1> 0.041 266.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.045 308.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 0.050 328.5
Ag (mp-124) <1 1 0> <1 0 1> 0.053 315.8
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.063 164.2
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.065 82.1
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.067 266.9
Ge (mp-32) <1 0 0> <0 0 1> 0.069 164.2
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.069 137.1
KCl (mp-23193) <1 1 1> <1 0 1> 0.070 210.5
AlN (mp-661) <1 1 1> <1 0 0> 0.070 339.3
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.071 143.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.074 246.4
KCl (mp-23193) <1 1 0> <1 1 1> 0.075 286.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.076 225.8
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.087 145.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.107 164.2
Au (mp-81) <1 1 0> <1 0 1> 0.110 315.8
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.116 242.3
C (mp-66) <1 1 0> <1 1 0> 0.119 274.2
TiO2 (mp-390) <1 0 0> <1 0 1> 0.123 263.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.123 349.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.131 82.1
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.131 308.0
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.134 349.0
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.138 308.0
Ni (mp-23) <1 1 0> <0 0 1> 0.145 328.5
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.149 157.9
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.160 145.4
GaN (mp-804) <1 0 0> <1 1 0> 0.162 68.5
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.165 339.3
TiO2 (mp-390) <1 1 0> <1 1 0> 0.172 205.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
130 35 47 -0 0 0
35 130 47 0 0 0
47 47 73 0 0 -0
-0 0 0 41 -0 0
0 0 0 -0 41 -0
0 0 -0 0 -0 24
Compliance Tensor Sij (10-12Pa-1)
10 -0.5 -6.1 0 0 0
-0.5 10 -6.1 0 0 0
-6.1 -6.1 21.4 0 0 0
0 0 0 24.7 0 0
0 0 0 0 24.7 0
0 0 0 0 0 40.9
Shear Modulus GV
35 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
31 GPa
Bulk Modulus KR
62 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.71
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
104
U Values
--
Pseudopotentials
VASP PAW: As Pd Ba_sv
Final Energy/Atom
-5.0748 eV
Corrected Energy
-25.3738 eV
-25.3738 eV = -25.3738 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 61196

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)