material

BaAsPd

ID:

mp-9744

DOI:

10.17188/1314481


Tags: Barium palladium arsenide (1/1/1)

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
-0.938 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
6.55 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
P6m2 [187]
Hall
P 6 2
Point Group
6m2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdSe (mp-2691) <1 1 1> <0 0 1> 0.000 66.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.002 66.9
LaF3 (mp-905) <0 0 1> <0 0 1> 0.003 317.7
ZnO (mp-2133) <1 1 0> <1 1 1> 0.003 121.2
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.004 189.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.005 275.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.007 66.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.007 66.9
PbSe (mp-2201) <1 1 1> <0 0 1> 0.012 66.9
GaN (mp-804) <0 0 1> <0 0 1> 0.018 117.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.020 267.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.021 267.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.029 50.2
SiC (mp-8062) <1 0 0> <0 0 1> 0.030 133.8
LiTaO3 (mp-3666) <1 1 1> <1 1 0> 0.031 257.3
SiC (mp-11714) <1 1 1> <1 0 0> 0.035 275.9
CdS (mp-672) <0 0 1> <0 0 1> 0.037 200.7
C (mp-66) <1 1 1> <0 0 1> 0.038 66.9
Te2W (mp-22693) <0 1 1> <1 0 0> 0.050 233.5
TiO2 (mp-2657) <0 0 1> <1 1 1> 0.051 323.1
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.051 66.9
InAs (mp-20305) <1 1 0> <1 1 1> 0.051 161.5
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.054 161.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.055 63.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.063 66.9
TePb (mp-19717) <1 1 0> <1 1 1> 0.064 121.2
C (mp-66) <1 1 0> <1 1 1> 0.065 161.5
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 1> 0.066 161.5
SiC (mp-8062) <1 1 0> <1 1 1> 0.070 80.8
GaN (mp-804) <1 1 1> <1 0 0> 0.073 339.6
MgO (mp-1265) <1 1 1> <0 0 1> 0.078 217.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.078 66.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.089 117.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.090 267.6
AlN (mp-661) <1 1 1> <1 1 1> 0.092 201.9
GaSe (mp-1943) <1 1 0> <1 0 0> 0.094 233.5
ZnO (mp-2133) <1 1 1> <1 0 1> 0.098 189.1
BN (mp-984) <1 1 0> <0 0 1> 0.100 33.4
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.104 117.1
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.104 216.2
GaTe (mp-542812) <1 0 1> <1 0 1> 0.104 297.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.109 81.1
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.109 267.6
GaSe (mp-1943) <1 1 1> <1 0 0> 0.110 233.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.111 233.5
SiC (mp-7631) <1 0 0> <1 0 1> 0.113 189.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.115 334.4
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.115 161.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.118 275.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.121 117.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
106 62 31 0 0 0
62 106 31 0 0 0
31 31 83 0 0 0
0 0 0 23 0 0
0 0 0 0 23 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
14.6 -7.8 -2.5 0 0 0
-7.8 14.6 -2.5 0 0 0
-2.5 -2.5 13.8 0 0 0
0 0 0 44.1 0 0
0 0 0 0 44.1 0
0 0 0 0 0 44.8
Shear Modulus GV
25 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
57 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
59 GPa
Elastic Anisotropy
0.26
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: As Pd Ba_sv
Final Energy/Atom
-4.8568 eV
Corrected Energy
-14.5704 eV
-14.5704 eV = -14.5704 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 404724

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)