material

ErBPd3

ID:

mp-10061

DOI:

10.17188/1185092


Tags: High pressure experimental phase Erbium palladium boride (1/3/1)

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
Non-magnetic
Formation Energy / Atom
-0.635 eV

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

Energy Above Hull / Atom
0.113 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
10.35 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
BPd2 + ErB4 + ErPd3
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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 96.3
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 278.0
AlN (mp-661) <0 0 1> <1 0 0> 166.8
AlN (mp-661) <1 0 1> <1 1 1> 128.4
AlN (mp-661) <1 1 0> <1 1 1> 160.5
AlN (mp-661) <1 1 1> <1 1 0> 209.7
CeO2 (mp-20194) <1 0 0> <1 0 0> 148.2
GaAs (mp-2534) <1 1 0> <1 1 0> 288.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 166.8
BaF2 (mp-1029) <1 1 0> <1 1 0> 235.9
GaN (mp-804) <0 0 1> <1 1 0> 183.4
GaN (mp-804) <1 0 0> <1 1 0> 183.4
GaN (mp-804) <1 0 1> <1 1 0> 131.0
GaN (mp-804) <1 1 0> <1 1 0> 235.9
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 224.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 235.9
AlN (mp-661) <1 0 0> <1 0 0> 92.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 288.3
KCl (mp-23193) <1 0 0> <1 0 0> 166.8
KCl (mp-23193) <1 1 0> <1 1 0> 235.9
GaAs (mp-2534) <1 0 0> <1 0 0> 166.8
GaAs (mp-2534) <1 1 1> <1 1 1> 224.7
DyScO3 (mp-31120) <1 1 0> <1 0 0> 240.9
BaF2 (mp-1029) <1 1 1> <1 1 1> 288.9
GaN (mp-804) <1 1 1> <1 0 0> 148.2
InAs (mp-20305) <1 0 0> <1 0 0> 37.1
InAs (mp-20305) <1 1 0> <1 1 0> 52.4
InAs (mp-20305) <1 1 1> <1 0 0> 333.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 166.8
ZnSe (mp-1190) <1 1 0> <1 1 0> 288.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 224.7
SiO2 (mp-6930) <0 0 1> <1 1 0> 104.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 104.8
SiO2 (mp-6930) <1 1 1> <1 1 1> 256.8
KCl (mp-23193) <1 1 1> <1 1 1> 224.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 148.2
DyScO3 (mp-31120) <0 0 1> <1 1 0> 340.7
LiF (mp-1138) <1 0 0> <1 0 0> 148.2
Te2W (mp-22693) <0 0 1> <1 1 0> 131.0
KTaO3 (mp-3614) <1 1 0> <1 1 0> 209.7
CdS (mp-672) <0 0 1> <1 0 0> 92.7
CdS (mp-672) <1 0 0> <1 0 0> 148.2
CdS (mp-672) <1 0 1> <1 0 0> 129.7
CdS (mp-672) <1 1 0> <1 1 0> 288.3
TePb (mp-19717) <1 1 1> <1 1 1> 224.7
Te2Mo (mp-602) <0 0 1> <1 1 1> 32.1
Te2Mo (mp-602) <1 1 0> <1 1 0> 183.4
LiF (mp-1138) <1 1 0> <1 1 0> 209.7
Te2W (mp-22693) <1 1 0> <1 1 0> 235.9
Ag (mp-124) <1 1 0> <1 1 0> 209.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
206 107 107 0 0 0
107 206 107 0 0 0
107 107 206 0 0 0
0 0 0 -1 0 0
0 0 0 0 -1 0
0 0 0 0 0 -1
Compliance Tensor Sij (10-12Pa-1)
7.6 -2.6 -2.6 0 0 0
-2.6 7.6 -2.6 0 0 0
-2.6 -2.6 7.6 0 0 0
0 0 0 -1451.7 0 0
0 0 0 0 -1451.7 0
0 0 0 0 0 -1451.7
Shear Modulus GV
19 GPa
Bulk Modulus KV
140 GPa
Shear Modulus GR
-1 GPa
Bulk Modulus KR
140 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
140 GPa
Elastic Anisotropy
-87.91
Poisson's Ratio
0.47

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Y3PbC (mp-21017) 0.0000 0.000 3
Tm3PbC (mp-22542) 0.0000 0.000 3
Yb3PbO (mp-11652) 0.0000 0.000 3
YbBPd3 (mp-10135) 0.0000 0.000 3
CeBPd3 (mp-19948) 0.0000 0.213 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ni4N (mp-20839) 0.0000 2.017 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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: B Pd Er_3
Final Energy/Atom
-5.9934 eV
Corrected Energy
-29.9669 eV
-29.9669 eV = -29.9669 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44233
Submitted by
User remarks:
  • High pressure experimental phase
  • Erbium palladium boride (1/3/1)

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)