material

AgPt3
ID:

mp-30353
DOI:

10.17188/1204768

Tags: Silver platinum (1/3)

Material Details

Final Magnetic Moment
0.011 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
0.035 eV

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

Energy Above Hull / Atom
0.071 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
17.89 g/cm3

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

Decomposes To
AgPt + AgPt4
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

Electronic Structure

Topological data for ICSD ID 58347 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.002 208.7
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.003 64.2
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.005 166.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.006 144.5
PbS (mp-21276) <1 1 0> <1 1 0> 0.006 204.3
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.006 16.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.011 144.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.011 204.3
BN (mp-984) <1 0 1> <1 1 0> 0.012 181.6
Cu (mp-30) <1 1 0> <1 1 0> 0.022 204.3
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.026 295.2
C (mp-66) <1 0 0> <1 0 0> 0.029 64.2
ZnO (mp-2133) <1 1 0> <1 1 0> 0.038 90.8
TePb (mp-19717) <1 1 0> <1 1 0> 0.058 181.6
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.069 144.5
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.072 204.3
NaCl (mp-22862) <1 0 0> <1 0 0> 0.087 32.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.087 194.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.091 45.4
AlN (mp-661) <0 0 1> <1 1 1> 0.101 111.2
TiO2 (mp-390) <1 0 0> <1 1 1> 0.101 111.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.104 321.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.116 64.2
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.118 68.1
CdS (mp-672) <1 1 1> <1 0 0> 0.121 208.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.123 249.8
ZnO (mp-2133) <0 0 1> <1 1 1> 0.135 27.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.136 240.8
C (mp-48) <0 0 1> <1 1 1> 0.145 83.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.158 16.1
Te2W (mp-22693) <0 1 0> <1 1 0> 0.160 272.5
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.160 256.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.161 194.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.166 22.7
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.169 27.8
BN (mp-984) <1 0 0> <1 0 0> 0.173 96.3
BN (mp-984) <1 1 0> <1 0 0> 0.174 337.2
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.220 113.5
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.240 64.2
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.247 128.4
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.249 45.4
TiO2 (mp-390) <0 0 1> <1 0 0> 0.251 128.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.252 272.5
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.272 317.9
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.280 249.8
Al (mp-134) <1 0 0> <1 0 0> 0.284 16.1
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.290 208.7
DyScO3 (mp-31120) <1 0 1> <1 1 1> 0.292 55.6
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.296 80.3
Si (mp-149) <1 1 0> <1 1 0> 0.298 249.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
259 178 178 0 0 0
178 259 178 0 0 0
178 178 259 0 0 0
0 0 0 85 0 0
0 0 0 0 85 0
0 0 0 0 0 85
Compliance Tensor Sij (10-12Pa-1)
8.8 -3.6 -3.6 0 0 0
-3.6 8.8 -3.6 0 0 0
-3.6 -3.6 8.8 0 0 0
0 0 0 11.8 0 0
0 0 0 0 11.8 0
0 0 0 0 0 11.8
Shear Modulus GV
67 GPa
Bulk Modulus KV
205 GPa
Shear Modulus GR
59 GPa
Bulk Modulus KR
205 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
205 GPa
Elastic Anisotropy
0.69
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.005 3
CrCoPt2 (mp-570863) 0.0492 0.034 3
LiCa6Ge (mp-12609) 0.0000 0.183 3
GaFeNi2 (mp-1065359) 0.0412 0.065 3
GaCo2Ni (mp-1018060) 0.0157 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.028 4
CrFeCoNi (mp-1012640) 0.3608 0.065 4
CrFeCoNi (mp-1096923) 0.4019 0.193 4
NpGe3 (mp-20365) 0.0000 0.000 2
Fe3Sn (mp-22461) 0.0000 0.086 2
Nb3Si (mp-1004) 0.0000 0.220 2
TaIr3 (mp-265) 0.0000 0.000 2
Ce3In (mp-20984) 0.0000 0.000 2
H2 (mp-634659) 0.0000 0.000 1
Sn (mp-1022725) 0.0000 0.054 1
Sr (mp-76) 0.0000 0.006 1
Ni (mp-1056486) 0.0000 0.000 1
Cd (mp-1096861) 0.0000 0.000 1
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: Ag Pt
Final Energy/Atom
-5.2268 eV
Corrected Energy
-20.9072 eV
-20.9072 eV = -20.9072 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58347
  • 180886
  • 180887
Submitted by
User remarks:
  • Silver platinum (1/3)

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)