material

CdPt

ID:

mp-1194

DOI:

10.17188/1188474


Tags: Cadmium platinum (1/1) - beta Platinum cadmide (1/1) Cadmium platinum (1/1)

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
-0.325 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
14.47 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
P4/mmm [123]
Hall
-P 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 ↑ ↓

  • 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]
Cu (mp-30) <1 0 0> <0 0 1> 0.000 117.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.001 18.1
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.001 93.8
Al (mp-134) <1 0 0> <0 0 1> 0.001 81.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.006 81.5
ZnO (mp-2133) <1 0 1> <1 0 1> 0.008 59.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.012 93.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.014 81.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.017 36.2
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.018 262.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.025 72.4
C (mp-48) <1 1 0> <1 1 0> 0.026 33.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.052 266.6
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.060 190.1
Si (mp-149) <1 1 0> <1 1 1> 0.069 170.0
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.073 170.0
NdGaO3 (mp-3196) <0 1 0> <1 1 1> 0.078 170.0
CdS (mp-672) <1 0 0> <1 1 0> 0.088 116.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.089 132.7
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.096 258.0
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.097 162.9
Al (mp-134) <1 1 1> <1 1 0> 0.099 199.0
Si (mp-149) <1 1 1> <1 0 0> 0.099 258.0
Ni (mp-23) <1 0 0> <1 0 1> 0.100 74.1
Al (mp-134) <1 1 0> <1 0 1> 0.107 162.9
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.113 162.9
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.114 72.4
LaF3 (mp-905) <0 0 1> <1 0 0> 0.116 316.6
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.131 58.6
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.134 190.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.135 116.1
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.136 116.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.136 129.0
Ga2O3 (mp-886) <1 1 -1> <0 0 1> 0.138 81.5
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.144 234.5
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.147 266.6
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.151 199.0
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.154 281.4
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> 0.157 126.7
Mg (mp-153) <1 0 1> <1 1 0> 0.167 149.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.171 162.9
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.173 175.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.182 162.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.183 190.1
LiF (mp-1138) <1 1 0> <1 0 1> 0.186 162.9
PbS (mp-21276) <1 1 0> <1 1 1> 0.186 151.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.194 132.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.200 190.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.201 187.6
Mg (mp-153) <1 0 0> <0 0 1> 0.204 135.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
204 82 120 0 0 0
82 204 120 0 0 0
120 120 181 0 0 0
0 0 0 63 0 0
0 0 0 0 63 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
8 -0.2 -5.2 0 0 0
-0.2 8 -5.2 0 0 0
-5.2 -5.2 12.4 0 0 0
0 0 0 15.9 0 0
0 0 0 0 15.9 0
0 0 0 0 0 26.5
Shear Modulus GV
51 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
45 GPa
Bulk Modulus KR
137 GPa
Shear Modulus GVRH
48 GPa
Bulk Modulus KVRH
137 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Cd Pt
Final Energy/Atom
-3.8098 eV
Corrected Energy
-15.2391 eV
-15.2391 eV = -15.2391 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 102052
  • 102053
  • 620295
  • 620296
  • 620297
  • 620293

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)