material

Be5Pd

ID:

mp-650

DOI:

10.17188/1280938


Tags: Beryllium palladium (5/1)

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
-0.324 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
4.68 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic
  • 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]
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.004 215.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 143.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.007 62.2
PbS (mp-21276) <1 1 0> <1 1 0> 0.007 50.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.007 35.9
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.012 152.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.032 62.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.032 62.2
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.033 323.2
GaN (mp-804) <0 0 1> <1 1 1> 0.035 62.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.039 71.8
MgO (mp-1265) <1 1 1> <1 0 0> 0.043 251.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.043 50.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.044 35.9
C (mp-48) <0 0 1> <1 0 0> 0.062 251.4
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.066 304.7
ZnO (mp-2133) <1 0 1> <1 0 0> 0.070 215.5
InP (mp-20351) <1 1 1> <1 1 1> 0.075 62.2
InP (mp-20351) <1 1 0> <1 1 0> 0.075 50.8
Mg (mp-153) <0 0 1> <1 1 1> 0.077 62.2
InP (mp-20351) <1 0 0> <1 0 0> 0.077 35.9
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.081 251.4
KCl (mp-23193) <1 0 0> <1 0 0> 0.082 323.2
SiC (mp-11714) <0 0 1> <1 0 0> 0.094 287.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.096 287.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.101 287.3
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.101 101.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.104 71.8
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.108 251.4
CdS (mp-672) <0 0 1> <1 1 1> 0.111 62.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.119 287.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.128 186.6
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.129 152.4
Bi2Se3 (mp-541837) <1 0 0> <1 0 0> 0.140 251.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.150 179.6
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.160 323.2
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.170 248.8
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.171 203.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.175 143.6
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.181 179.6
ZnO (mp-2133) <1 0 0> <1 1 1> 0.193 311.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.196 186.6
AlN (mp-661) <1 0 1> <1 1 0> 0.196 253.9
Ni (mp-23) <1 0 0> <1 1 0> 0.203 253.9
InSb (mp-20012) <1 0 0> <1 0 0> 0.212 179.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.229 304.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.238 359.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.239 359.1
CdTe (mp-406) <1 0 0> <1 0 0> 0.240 179.6
C (mp-66) <1 1 0> <1 1 0> 0.245 203.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
333 52 52 0 0 0
52 333 52 0 0 0
52 52 333 0 0 0
0 0 0 126 0 0
0 0 0 0 126 0
0 0 0 0 0 126
Compliance Tensor Sij (10-12Pa-1)
3.1 -0.4 -0.4 0 0 0
-0.4 3.1 -0.4 0 0 0
-0.4 -0.4 3.1 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.9
Shear Modulus GV
132 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
131 GPa
Bulk Modulus KR
146 GPa
Shear Modulus GVRH
132 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.01
Poisson's Ratio
0.15

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Be_sv Pd
Final Energy/Atom
-4.2943 eV
Corrected Energy
-25.7658 eV
-25.7658 eV = -25.7658 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 58729
  • 616387

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)