material

Ca(PPd)2

ID:

mp-6926

DOI:

10.17188/1284638


Tags: High pressure experimental phase Calcium palladium phosphide (1/2/2) Calcium dipalladium phosphide

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
-0.850 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
6.15 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.000 157.7
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.001 157.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.006 87.6
GaN (mp-804) <1 0 1> <0 0 1> 0.008 210.3
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.009 192.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.012 87.6
Au (mp-81) <1 1 1> <0 0 1> 0.013 333.0
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.014 122.1
TiO2 (mp-390) <1 0 0> <1 0 1> 0.018 221.5
CdS (mp-672) <0 0 1> <1 0 0> 0.020 122.1
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.021 87.6
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.024 315.4
Au (mp-81) <1 0 0> <0 0 1> 0.031 17.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.034 140.2
Cu (mp-30) <1 1 1> <1 1 1> 0.034 180.5
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.043 87.6
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.044 162.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.049 315.4
Ag (mp-124) <1 1 1> <0 0 1> 0.056 333.0
GaTe (mp-542812) <0 0 1> <0 0 1> 0.063 227.8
SiC (mp-8062) <1 1 0> <0 0 1> 0.067 297.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.087 157.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.091 87.6
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.091 287.7
Ag (mp-124) <1 0 0> <0 0 1> 0.092 17.5
BN (mp-984) <1 1 1> <1 1 1> 0.093 240.6
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.094 265.8
InP (mp-20351) <1 0 0> <0 0 1> 0.095 35.0
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.101 310.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.106 310.1
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.109 132.9
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.111 333.0
BN (mp-984) <0 0 1> <1 1 0> 0.113 287.7
Te2W (mp-22693) <0 1 1> <1 0 1> 0.113 177.2
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.116 221.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.123 325.5
Ni (mp-23) <1 0 0> <0 0 1> 0.128 157.7
Mg (mp-153) <1 0 1> <0 0 1> 0.134 210.3
C (mp-48) <1 0 0> <0 0 1> 0.145 192.8
Mg (mp-153) <1 0 0> <1 0 1> 0.146 132.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.151 162.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.155 87.6
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.156 180.5
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.167 310.1
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.170 221.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.170 157.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.178 70.1
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.179 280.4
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.180 140.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.183 157.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
174 58 92 0 0 0
58 174 92 0 0 0
92 92 190 0 0 0
0 0 0 53 0 0
0 0 0 0 53 0
0 0 0 0 0 31
Compliance Tensor Sij (10-12Pa-1)
7.8 -0.9 -3.3 0 0 0
-0.9 7.8 -3.3 0 0 0
-3.3 -3.3 8.5 0 0 0
0 0 0 18.9 0 0
0 0 0 0 18.9 0
0 0 0 0 0 32.4
Shear Modulus GV
47 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
111 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.31
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na2LiGaAs2 (mp-9722) 0.7331 0.000 4
K2LiInAs2 (mp-505431) 0.6529 0.000 4
La3Cu4(P2O)2 (mp-6309) 0.7268 0.000 4
ThZn4 (mp-536) 0.2032 0.000 2
SrGa4 (mp-1827) 0.2578 0.000 2
BaGa4 (mp-335) 0.1307 0.000 2
EuGa4 (mp-21884) 0.2246 0.000 2
BaIn4 (mp-22687) 0.2801 0.000 2
Ba(AgGe)2 (mp-13910) 0.0726 0.000 3
Ca(SiAu)2 (mp-7364) 0.0720 0.000 3
Th(SiAu)2 (mp-16250) 0.0489 0.000 3
Eu(SiAu)2 (mp-21229) 0.0405 0.000 3
Lu(SiPt)2 (mp-7109) 0.0747 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: Ca_sv P Pd
Final Energy/Atom
-5.4895 eV
Corrected Energy
-27.4475 eV
-27.4475 eV = -27.4475 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 188175
  • 188176
  • 36371
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium palladium phosphide (1/2/2)

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)