material

Sb2Pt

ID:

mp-562

DOI:

10.17188/1272289


Tags: Geversite Platinum antimonide (1/2)

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
-0.484 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
10.37 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
Pa3 [205]
Hall
-P 2ac 2ab 3
Point Group
m3
Crystal System
cubic

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.000 297.1
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.000 297.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.000 297.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.000 222.8
InAs (mp-20305) <1 0 0> <1 0 0> 0.005 343.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.010 297.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.011 343.1
SiC (mp-11714) <0 0 1> <1 1 1> 0.017 74.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.022 74.3
TePb (mp-19717) <1 1 1> <1 1 1> 0.024 74.3
TePb (mp-19717) <1 1 0> <1 1 0> 0.025 60.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.027 42.9
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.032 303.3
SiC (mp-8062) <1 1 1> <1 1 1> 0.034 297.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.035 242.6
SiC (mp-8062) <1 0 0> <1 0 0> 0.037 171.5
SiC (mp-7631) <1 1 0> <1 1 0> 0.038 242.6
TiO2 (mp-390) <0 0 1> <1 1 0> 0.041 303.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.044 222.8
NaCl (mp-22862) <1 1 0> <1 1 0> 0.045 182.0
BN (mp-984) <1 0 1> <1 1 1> 0.046 222.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.063 300.2
Cu (mp-30) <1 1 1> <1 1 1> 0.068 297.1
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.071 343.1
Cu (mp-30) <1 0 0> <1 0 0> 0.076 171.5
Ag (mp-124) <1 0 0> <1 0 0> 0.078 85.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.079 42.9
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.093 182.0
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.112 214.4
Al (mp-134) <1 0 0> <1 0 0> 0.116 214.4
C (mp-66) <1 1 0> <1 0 0> 0.119 343.1
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.124 303.3
CdSe (mp-2691) <1 0 0> <1 0 0> 0.149 343.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.154 214.4
LaF3 (mp-905) <1 0 0> <1 0 0> 0.157 214.4
C (mp-66) <1 0 0> <1 0 0> 0.160 214.4
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.169 222.8
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.173 182.0
MgO (mp-1265) <1 1 1> <1 1 1> 0.175 222.8
Al (mp-134) <1 1 0> <1 1 0> 0.180 182.0
AlN (mp-661) <1 1 0> <1 1 0> 0.184 242.6
Au (mp-81) <1 0 0> <1 0 0> 0.193 85.8
GaSb (mp-1156) <1 0 0> <1 0 0> 0.201 343.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.214 214.4
AlN (mp-661) <0 0 1> <1 1 0> 0.232 303.3
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.271 182.0
PbSe (mp-2201) <1 0 0> <1 0 0> 0.277 343.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.300 242.6
YAlO3 (mp-3792) <1 0 1> <1 1 1> 0.314 148.6
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.319 121.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 51 51 0 -0 -0
51 210 51 0 -0 -0
51 51 210 0 -0 -0
0 0 0 42 -0 -0
-0 -0 -0 -0 42 0
-0 -0 -0 -0 0 42
Compliance Tensor Sij (10-12Pa-1)
5.3 -1 -1 0 0 0
-1 5.3 -1 0 0 0
-1 -1 5.3 0 0 0
0 0 0 24.1 0 0
0 0 0 0 24.1 0
0 0 0 0 0 24.1
Shear Modulus GV
57 GPa
Bulk Modulus KV
104 GPa
Shear Modulus GR
51 GPa
Bulk Modulus KR
104 GPa
Shear Modulus GVRH
54 GPa
Bulk Modulus KVRH
104 GPa
Elastic Anisotropy
0.52
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Sb Pt
Final Energy/Atom
-5.2517 eV
Corrected Energy
-63.0205 eV
-63.0205 eV = -63.0205 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 43105
  • 77946
  • 57470
  • 649559

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)