material

BePd3

ID:

mp-13453

DOI:

10.17188/1189600


Tags: Beryllium plumbide (1/3)

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
-0.403 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
10.12 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
  • 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]
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.010 56.0
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.010 299.9
SiC (mp-11714) <1 0 0> <1 1 0> 0.013 156.3
AlN (mp-661) <1 0 1> <1 1 1> 0.032 249.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.032 336.0
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.033 88.4
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.039 56.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.040 56.0
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.045 160.1
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.046 199.0
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.046 140.0
C (mp-48) <0 0 1> <0 0 1> 0.057 84.0
Cu (mp-30) <1 1 1> <0 0 1> 0.061 364.0
GaP (mp-2490) <1 1 0> <1 0 0> 0.062 299.9
Al (mp-134) <1 1 1> <0 1 1> 0.073 142.7
ZnO (mp-2133) <1 1 1> <0 1 0> 0.074 221.1
BN (mp-984) <1 0 0> <1 1 0> 0.077 78.2
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.080 299.9
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.082 252.0
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.086 221.1
LiF (mp-1138) <1 1 0> <0 1 1> 0.087 71.3
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.087 71.3
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.087 80.0
AlN (mp-661) <0 0 1> <0 1 0> 0.091 243.2
SiO2 (mp-6930) <1 1 0> <0 1 0> 0.093 331.6
ZnO (mp-2133) <1 1 0> <0 1 1> 0.099 214.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.100 112.0
BN (mp-984) <1 1 0> <0 1 0> 0.103 66.3
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.107 160.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.112 252.0
Ge (mp-32) <1 0 0> <0 0 1> 0.115 168.0
MgO (mp-1265) <1 0 0> <0 1 0> 0.115 199.0
LiF (mp-1138) <1 0 0> <0 1 1> 0.117 214.0
C (mp-48) <1 1 0> <0 1 0> 0.117 66.3
GaN (mp-804) <1 0 1> <1 1 1> 0.121 249.1
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.121 88.4
InAs (mp-20305) <1 1 0> <0 1 1> 0.124 107.0
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.127 249.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.130 75.0
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.131 243.2
CdS (mp-672) <1 1 0> <0 1 0> 0.133 353.7
KTaO3 (mp-3614) <1 1 1> <0 1 1> 0.142 142.7
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.142 107.0
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.143 243.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.150 150.0
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.152 71.3
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.153 160.1
WSe2 (mp-1821) <1 1 1> <0 1 0> 0.156 88.4
NdGaO3 (mp-3196) <0 1 1> <1 0 1> 0.157 160.1
Bi2Te3 (mp-34202) <0 0 1> <0 1 0> 0.164 243.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 147 123 0 0 0
147 189 153 0 0 0
123 153 212 0 0 0
0 0 0 58 0 0
0 0 0 0 66 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
10.4 -7.6 -0.6 0 0 0
-7.6 18.1 -8.7 0 0 0
-0.6 -8.7 11.3 0 0 0
0 0 0 17.3 0 0
0 0 0 0 15.2 0
0 0 0 0 0 44.6
Shear Modulus GV
42 GPa
Bulk Modulus KV
162 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
162 GPa
Shear Modulus GVRH
37 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
1.38
Poisson's Ratio
0.39

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Be_sv Pd
Final Energy/Atom
-5.2151 eV
Corrected Energy
-41.7209 eV
-41.7209 eV = -41.7209 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107610

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)