material

AlPt3
ID:

mp-607111
DOI:

10.17188/1277538

Tags: Platinum aluminide (3/1) Aluminum platinum (1/3)

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
NM
Formation Energy / Atom
-0.693 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
16.80 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/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 107439 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

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]
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.001 30.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.006 30.4
InAs (mp-20305) <1 0 0> <0 0 1> 0.037 152.0
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.041 220.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.044 220.1
GaN (mp-804) <1 1 1> <1 0 1> 0.045 214.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.050 60.8
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.050 44.0
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.052 160.5
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.053 152.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.064 44.0
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.085 69.3
CsI (mp-614603) <1 1 1> <1 0 1> 0.103 107.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.106 152.0
CdS (mp-672) <0 0 1> <1 0 1> 0.113 107.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.114 160.5
SrTiO3 (mp-4651) <1 0 1> <1 0 1> 0.123 53.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.126 107.0
Mg (mp-153) <1 1 1> <1 0 1> 0.128 214.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.131 352.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.132 44.0
GaN (mp-804) <0 0 1> <1 0 1> 0.134 53.5
LiGaO2 (mp-5854) <1 0 0> <1 0 1> 0.140 107.0
WS2 (mp-224) <1 0 1> <1 0 1> 0.141 321.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.145 152.0
Mg (mp-153) <0 0 1> <0 0 1> 0.153 212.7
Ni (mp-23) <1 0 0> <0 0 1> 0.168 60.8
SiC (mp-11714) <0 0 1> <1 0 1> 0.171 107.0
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.172 267.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.174 44.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.175 243.1
SiC (mp-7631) <0 0 1> <1 0 1> 0.182 107.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.183 249.0
BN (mp-984) <1 0 1> <1 0 0> 0.198 264.1
C (mp-48) <1 1 0> <0 0 1> 0.215 303.9
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.216 91.2
WS2 (mp-224) <0 0 1> <1 0 1> 0.242 53.5
MoS2 (mp-1434) <0 0 1> <1 0 1> 0.244 53.5
CsI (mp-614603) <1 1 0> <1 0 0> 0.248 88.0
GaN (mp-804) <1 1 0> <1 0 0> 0.253 88.0
GaN (mp-804) <1 0 0> <1 1 0> 0.257 249.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.260 352.2
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.267 53.5
Mg (mp-153) <1 1 0> <1 0 0> 0.272 88.0
Si (mp-149) <1 0 0> <0 0 1> 0.284 30.4
CdSe (mp-2691) <1 0 0> <0 0 1> 0.285 152.0
CsI (mp-614603) <1 0 0> <0 0 1> 0.290 60.8
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.295 277.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.300 30.4
CdS (mp-672) <1 0 1> <0 0 1> 0.306 364.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
334 135 178 0 0 0
135 334 178 0 0 0
178 178 309 0 0 0
0 0 0 90 0 0
0 0 0 0 90 0
0 0 0 0 0 45
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.6 -2.2 0 0 0
-0.6 4.4 -2.2 0 0 0
-2.2 -2.2 5.7 0 0 0
0 0 0 11.1 0 0
0 0 0 0 11.1 0
0 0 0 0 0 22
Shear Modulus GV
78 GPa
Bulk Modulus KV
218 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
218 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
218 GPa
Elastic Anisotropy
0.45
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li12Mg3Si4 (mp-8331) 0.6427 0.009 3
Li12Al3Si4 (mp-14378) 0.7125 0.094 3
NiGePt2 (mp-29752) 0.4384 0.000 3
RbMg6W (mp-1098290) 0.7381 0.508 3
AlPd5 (mp-605663) 0.5634 0.000 2
GePt3 (mp-16315) 0.4271 0.000 2
GaPt3 (mp-862621) 0.4990 0.000 2
GaPt3 (mp-623066) 0.6039 0.005 2
PuGa (mp-29635) 0.6066 0.906 2
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: Al Pt
Final Energy/Atom
-6.1823 eV
Corrected Energy
-98.9162 eV
Uncorrected energy = -98.9162 eV Corrected energy = -98.9162 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 107439
  • 609153
  • 609126
Submitted by
User remarks:
  • Aluminum 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)