material

Sb2Pt3

ID:

mp-15659

DOI:

10.17188/1191305


Tags: Platinum antimonide (3/2)

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
-0.370 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
13.93 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
Ibam [72]
Hall
-I 2 2c
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 ↑ ↓

  • 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]
TePb (mp-19717) <1 1 0> <1 0 1> 0.009 243.9
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.035 356.0
GaN (mp-804) <1 0 0> <0 0 1> 0.040 356.0
YAlO3 (mp-3792) <1 0 0> <0 1 0> 0.061 120.0
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.075 178.0
GaN (mp-804) <0 0 1> <0 1 0> 0.085 180.0
SiC (mp-7631) <0 0 1> <0 0 1> 0.092 249.2
Cu (mp-30) <1 1 0> <0 1 1> 0.092 279.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.095 249.2
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.096 106.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.102 284.8
CdS (mp-672) <1 0 0> <0 0 1> 0.106 142.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.108 239.9
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.110 81.3
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.116 162.6
LaAlO3 (mp-2920) <1 0 1> <0 1 0> 0.120 299.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.120 284.8
Mg (mp-153) <1 0 1> <0 1 0> 0.138 299.9
InP (mp-20351) <1 0 0> <1 1 0> 0.140 283.7
ZnO (mp-2133) <1 0 1> <0 0 1> 0.150 320.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.153 178.0
Ni (mp-23) <1 0 0> <0 0 1> 0.157 249.2
Au (mp-81) <1 1 0> <0 0 1> 0.161 249.2
TeO2 (mp-2125) <0 1 1> <0 1 0> 0.167 299.9
C (mp-48) <1 0 1> <0 0 1> 0.174 320.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.178 178.0
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.180 356.0
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.180 209.3
YAlO3 (mp-3792) <0 0 1> <0 1 1> 0.181 139.5
KP(HO2)2 (mp-23959) <1 1 0> <0 1 1> 0.189 139.5
Si (mp-149) <1 1 0> <0 1 1> 0.191 209.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.194 178.0
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.211 106.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.213 284.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.218 249.2
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.220 178.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.242 320.4
LiGaO2 (mp-5854) <0 0 1> <0 1 1> 0.247 139.5
AlN (mp-661) <0 0 1> <1 0 0> 0.251 219.3
Si (mp-149) <1 0 0> <0 1 0> 0.278 60.0
GaN (mp-804) <1 1 1> <0 0 1> 0.278 213.6
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.279 60.0
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.280 94.6
BN (mp-984) <0 0 1> <0 0 1> 0.284 249.2
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.294 146.2
Ag (mp-124) <1 1 0> <0 0 1> 0.307 249.2
BN (mp-984) <1 0 1> <0 0 1> 0.323 320.4
ZrO2 (mp-2858) <1 1 -1> <0 0 1> 0.331 320.4
Al2O3 (mp-1143) <0 0 1> <1 1 0> 0.334 283.7
AlN (mp-661) <1 1 0> <0 0 1> 0.334 106.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
183 109 92 0 0 0
109 211 92 0 0 0
92 92 240 0 0 0
0 0 0 18 0 0
0 0 0 0 4 0
0 0 0 0 0 59
Compliance Tensor Sij (10-12Pa-1)
8.6 -3.6 -1.9 0 0 0
-3.6 7.2 -1.4 0 0 0
-1.9 -1.4 5.4 0 0 0
0 0 0 55.1 0 0
0 0 0 0 239.3 0
0 0 0 0 0 16.9
Shear Modulus GV
39 GPa
Bulk Modulus KV
136 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
135 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
135 GPa
Elastic Anisotropy
8.62
Poisson's Ratio
0.41

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Sb Pt
Final Energy/Atom
-5.6531 eV
Corrected Energy
-56.5311 eV
-56.5311 eV = -56.5311 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42752

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)