material

CaPtO3

ID:

mp-4784

DOI:

10.17188/1208397


Tags: Calcium platinate High pressure experimental phase Calcium platinate(IV)

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
-2.001 eV

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

Energy Above Hull / Atom
0.011 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
7.92 g/cm3

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

Decomposes To
Ca2Pt3O8 + CaO
Band Gap
1.280 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
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%)

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]
Ni (mp-23) <1 1 0> <1 1 0> 0.004 156.3
GaN (mp-804) <1 1 0> <1 1 0> 0.011 234.5
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.012 78.2
KCl (mp-23193) <1 0 0> <0 1 0> 0.015 285.0
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.022 166.2
WS2 (mp-224) <1 0 1> <0 1 1> 0.023 278.4
NdGaO3 (mp-3196) <0 1 0> <0 1 0> 0.036 213.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.039 287.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.042 223.4
TiO2 (mp-390) <1 1 1> <1 0 1> 0.046 162.0
NdGaO3 (mp-3196) <1 0 1> <0 1 0> 0.050 213.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.051 287.2
GaP (mp-2490) <1 1 0> <0 1 0> 0.053 213.7
ZrO2 (mp-2858) <0 1 0> <0 1 0> 0.059 166.2
BN (mp-984) <1 1 1> <1 1 1> 0.062 168.8
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.067 159.5
LiF (mp-1138) <1 1 0> <0 0 1> 0.072 351.0
CaF2 (mp-2741) <1 1 0> <0 1 0> 0.075 213.7
GaN (mp-804) <0 0 1> <0 1 0> 0.079 71.2
YAlO3 (mp-3792) <1 1 0> <0 1 0> 0.090 166.2
TeO2 (mp-2125) <0 0 1> <0 1 0> 0.095 356.2
C (mp-48) <1 1 1> <1 1 1> 0.103 168.8
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.106 308.7
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.106 213.7
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.108 166.2
WS2 (mp-224) <0 0 1> <0 1 0> 0.110 71.2
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.110 71.2
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.121 156.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.123 234.5
Si (mp-149) <1 1 0> <0 1 0> 0.125 213.7
SrTiO3 (mp-4651) <1 0 1> <0 1 0> 0.128 213.7
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.132 213.7
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.136 253.3
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.146 148.9
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.150 47.5
DyScO3 (mp-31120) <0 1 0> <0 1 0> 0.150 308.7
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.151 308.7
WS2 (mp-224) <1 0 0> <0 0 1> 0.156 223.4
TeO2 (mp-2125) <0 1 0> <0 1 1> 0.166 278.4
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.170 318.2
TeO2 (mp-2125) <1 1 0> <0 1 1> 0.175 198.9
GaP (mp-2490) <1 0 0> <0 1 0> 0.177 332.5
Mg (mp-153) <0 0 1> <0 1 0> 0.177 71.2
PbS (mp-21276) <1 1 1> <0 1 0> 0.178 190.0
MoS2 (mp-1434) <1 0 1> <0 1 1> 0.180 278.4
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.184 308.7
Mg (mp-153) <1 0 1> <0 0 1> 0.186 223.4
SiO2 (mp-6930) <1 0 0> <0 0 1> 0.186 223.4
MgO (mp-1265) <1 1 0> <1 1 0> 0.188 78.2
Mg (mp-153) <1 0 0> <0 1 0> 0.190 118.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
295 111 57 0 0 0
111 204 85 0 0 0
57 85 322 0 0 0
0 0 0 70 0 0
0 0 0 0 42 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
4.3 -2.3 -0.2 0 0 0
-2.3 6.7 -1.4 0 0 0
-0.2 -1.4 3.5 0 0 0
0 0 0 14.2 0 0
0 0 0 0 23.6 0
0 0 0 0 0 17
Shear Modulus GV
72 GPa
Bulk Modulus KV
147 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
145 GPa
Shear Modulus GVRH
68 GPa
Bulk Modulus KVRH
146 GPa
Elastic Anisotropy
0.73
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaFeF3 (mp-1078217) 0.3162 0.010 3
CaIrO3 (mp-1078575) 0.1550 0.000 3
CaRhO3 (mp-1078659) 0.1859 0.000 3
ThTaN3 (mp-1079374) 0.2690 0.000 3
CaIrO3 (mp-4243) 0.1751 0.000 3
HoMg(NiO3)2 (mvc-10217) 0.7292 0.075 4
Ca2YNiO5 (mvc-6231) 0.7234 0.118 4
CaHo(CoO3)2 (mvc-10306) 0.7238 0.063 4
CaHo(NiO3)2 (mvc-10338) 0.7259 0.024 4
FeBiS2Br (mp-1078379) 0.6854 0.290 4
Mn3O4 (mp-25696) 0.5805 0.052 2
Cr3C2 (mp-570112) 0.7050 0.030 2
Mn3O4 (mp-715570) 0.5073 0.060 2
CaSmMnSnO6 (mp-698702) 0.7436 0.047 5
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: O Ca_sv Pt
Final Energy/Atom
-6.1566 eV
Corrected Energy
-65.7794 eV
-65.7794 eV = -61.5656 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 160328
  • 173278
Submitted by
User remarks:
  • Calcium platinate
  • High pressure experimental phase

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)