material

CaPPt

ID:

mp-28339

DOI:

10.17188/1202460


Tags: High pressure experimental phase Calcium platinum 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
-1.136 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
7.32 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
Pmc21 [26]
Hall
P 2c 2
Point Group
mm2
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.002 86.5
SiC (mp-8062) <1 0 0> <0 0 1> 0.004 57.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.006 86.5
Te2Mo (mp-602) <1 0 0> <0 1 1> 0.010 327.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.013 115.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.014 132.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.015 115.3
ZnO (mp-2133) <1 0 0> <0 1 1> 0.016 140.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.023 115.3
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.023 288.3
ZnO (mp-2133) <0 0 1> <1 0 1> 0.023 186.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.027 115.3
CdS (mp-672) <0 0 1> <0 1 0> 0.029 183.9
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.042 183.9
LiF (mp-1138) <1 0 0> <0 1 1> 0.043 233.6
PbSe (mp-2201) <1 0 0> <0 0 1> 0.052 115.3
CdWO4 (mp-19387) <1 1 1> <0 0 1> 0.054 259.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.058 201.8
Au (mp-81) <1 1 0> <1 1 0> 0.066 198.6
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.075 124.3
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.086 110.1
Te2W (mp-22693) <0 0 1> <0 1 0> 0.088 110.3
CsI (mp-614603) <1 1 0> <1 1 0> 0.092 264.8
WS2 (mp-224) <1 1 1> <0 0 1> 0.104 317.2
CdTe (mp-406) <1 1 0> <1 0 1> 0.107 62.1
InSb (mp-20012) <1 1 0> <1 0 1> 0.110 62.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.111 288.8
AlN (mp-661) <1 0 1> <0 0 1> 0.112 317.2
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.112 216.6
CdS (mp-672) <1 0 1> <0 1 0> 0.114 257.4
Cu (mp-30) <1 1 0> <0 0 1> 0.126 317.2
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.128 132.4
GaTe (mp-542812) <1 0 1> <1 1 0> 0.136 198.6
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.136 331.0
SiC (mp-7631) <0 0 1> <0 1 1> 0.150 233.6
SiC (mp-11714) <0 0 1> <0 1 1> 0.151 233.6
ZnTe (mp-2176) <1 1 0> <0 1 1> 0.158 327.1
InAs (mp-20305) <1 1 0> <0 1 1> 0.162 327.1
Ag (mp-124) <1 1 0> <1 1 0> 0.164 198.6
Mg (mp-153) <1 1 1> <1 0 0> 0.168 330.3
CdTe (mp-406) <1 0 0> <0 0 1> 0.173 86.5
Ag (mp-124) <1 0 0> <1 0 0> 0.184 275.3
Cu (mp-30) <1 0 0> <0 0 1> 0.185 173.0
GaSe (mp-1943) <1 1 0> <0 0 1> 0.189 115.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.193 230.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.194 57.7
CdS (mp-672) <1 1 1> <0 0 1> 0.196 259.5
Te2Mo (mp-602) <0 0 1> <0 1 0> 0.196 183.9
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.197 201.8
Te2W (mp-22693) <0 1 1> <0 1 1> 0.198 233.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
197 92 43 0 0 0
92 243 39 0 0 0
43 39 125 0 0 0
0 0 0 20 0 0
0 0 0 0 31 0
0 0 0 0 0 72
Compliance Tensor Sij (10-12Pa-1)
6.4 -2.2 -1.5 0 0 0
-2.2 5.1 -0.8 0 0 0
-1.5 -0.8 8.8 0 0 0
0 0 0 50.3 0 0
0 0 0 0 32.3 0
0 0 0 0 0 13.9
Shear Modulus GV
51 GPa
Bulk Modulus KV
101 GPa
Shear Modulus GR
39 GPa
Bulk Modulus KR
89 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
95 GPa
Elastic Anisotropy
1.70
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmCl2 (mp-27302) 0.6523 0.269 2
Re3Ge7 (mp-29141) 0.6866 0.000 2
DyBr2 (mp-30025) 0.6003 0.190 2
SmI2 (mp-581941) 0.6670 0.113 2
Cu2Se (mp-684653) 0.6841 0.131 2
TmAl7Au3 (mp-16627) 0.5871 0.000 3
HoAl7Au3 (mp-16621) 0.5890 0.000 3
CaAsPd (mp-28763) 0.4727 0.000 3
LuAl7Au3 (mp-16620) 0.5857 0.000 3
ErAl7Au3 (mp-16624) 0.5880 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: P Ca_sv Pt
Final Energy/Atom
-5.6308 eV
Corrected Energy
-67.5700 eV
-67.5700 eV = -67.5700 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60826
Submitted by
User remarks:
  • High pressure experimental phase
  • Calcium platinum phosphide

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)