material

BaSb2Pd

ID:

mp-9768

DOI:

10.17188/1315348


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

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
-0.804 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
6.97 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
CsI (mp-614603) <1 0 0> <0 1 0> 0.008 123.6
BaF2 (mp-1029) <1 0 0> <0 1 0> 0.010 197.7
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.010 197.7
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.012 123.6
ZnO (mp-2133) <0 0 1> <0 1 0> 0.017 197.7
Ni (mp-23) <1 0 0> <0 1 0> 0.019 24.7
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.020 222.5
C (mp-48) <1 0 1> <0 1 0> 0.021 321.3
Al (mp-134) <1 1 0> <0 1 0> 0.026 346.0
InP (mp-20351) <1 0 0> <0 1 0> 0.031 321.3
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.032 123.6
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.036 346.0
C (mp-48) <1 0 0> <0 1 0> 0.040 271.9
ZnO (mp-2133) <1 0 0> <0 1 0> 0.044 296.6
PbS (mp-21276) <1 0 0> <0 1 0> 0.051 321.3
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.057 222.5
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.059 123.6
Ag (mp-124) <1 0 0> <0 1 0> 0.075 222.5
InSb (mp-20012) <1 0 0> <0 1 0> 0.079 222.5
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.087 271.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.089 132.2
AlN (mp-661) <1 0 0> <0 0 1> 0.090 93.2
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.092 173.0
CdTe (mp-406) <1 0 0> <0 1 0> 0.095 222.5
SiO2 (mp-6930) <1 0 0> <0 1 1> 0.096 192.8
GaN (mp-804) <1 1 1> <0 1 0> 0.104 123.6
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.105 321.3
Te2Mo (mp-602) <1 0 1> <0 1 0> 0.106 222.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.107 321.3
BN (mp-984) <0 0 1> <0 1 0> 0.112 173.0
NdGaO3 (mp-3196) <0 0 1> <0 1 0> 0.114 123.6
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.120 264.3
C (mp-48) <0 0 1> <0 1 0> 0.125 271.9
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.138 197.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.140 123.6
AlN (mp-661) <1 0 1> <0 1 0> 0.140 271.9
BN (mp-984) <1 0 1> <0 1 0> 0.144 321.3
Au (mp-81) <1 0 0> <0 1 0> 0.153 222.5
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.159 222.5
CdS (mp-672) <0 0 1> <0 1 0> 0.174 271.9
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.180 132.2
Ni (mp-23) <1 1 0> <0 1 0> 0.184 123.6
Ni (mp-23) <1 1 1> <0 1 0> 0.189 173.0
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.189 197.7
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.190 197.7
GaP (mp-2490) <1 0 0> <0 1 0> 0.205 123.6
BN (mp-984) <1 0 0> <0 1 0> 0.216 271.9
TiO2 (mp-390) <1 0 0> <0 0 1> 0.217 186.4
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.221 271.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.223 321.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
95 44 34 0 0 0
44 92 38 0 0 0
34 38 76 0 0 0
0 0 0 27 0 0
0 0 0 0 21 0
0 0 0 0 0 23
Compliance Tensor Sij (10-12Pa-1)
14.3 -5.3 -3.8 0 0 0
-5.3 15.6 -5.5 0 0 0
-3.8 -5.5 17.6 0 0 0
0 0 0 37.2 0 0
0 0 0 0 48.5 0
0 0 0 0 0 44.2
Shear Modulus GV
24 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
54 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
55 GPa
Elastic Anisotropy
0.09
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PrFeGe2 (mp-978101) 0.1880 0.028 3
BaAs2Pd (mp-9767) 0.1989 0.000 3
TmMnSi2 (mp-1025424) 0.1381 0.199 3
YFeGe2 (mp-1095063) 0.1862 0.062 3
LaCoGe2 (mp-1095134) 0.2048 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: Pd Sb Ba_sv
Final Energy/Atom
-4.6452 eV
Corrected Energy
-37.1614 eV
-37.1614 eV = -37.1614 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 405111
Submitted by
User remarks:
  • High pressure experimental phase
  • Barium palladium antimonide (1/1/2)

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)