material

SbPt
ID:

mp-2845
DOI:

10.17188/1202554

Tags: Platinum(III) antimonide Stumpflite Platinum antimonide (1/1)

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
-0.416 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
12.28 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 16969 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]
CdS (mp-672) <0 0 1> <0 0 1> 0.001 15.3
C (mp-66) <1 1 1> <0 0 1> 0.001 199.4
Mg (mp-153) <0 0 1> <0 0 1> 0.003 61.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.003 184.0
InP (mp-20351) <1 1 1> <0 0 1> 0.003 61.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.004 199.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.008 199.4
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.010 107.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.011 107.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.014 107.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.015 199.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.018 107.4
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.028 336.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.032 199.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.033 61.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.033 61.3
CdWO4 (mp-19387) <0 0 1> <1 1 1> 0.044 304.7
GaN (mp-804) <1 1 0> <1 0 0> 0.048 117.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.053 188.2
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.055 291.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.057 15.3
GaSb (mp-1156) <1 1 1> <0 0 1> 0.058 199.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.065 230.0
BN (mp-984) <1 1 1> <1 0 0> 0.067 305.8
BN (mp-984) <1 0 1> <1 0 0> 0.070 141.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.071 138.0
Ag (mp-124) <1 1 0> <0 0 1> 0.079 122.7
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.083 261.2
Au (mp-81) <1 1 0> <0 0 1> 0.084 122.7
BN (mp-984) <0 0 1> <0 0 1> 0.087 138.0
WSe2 (mp-1821) <1 0 1> <1 0 1> 0.088 308.9
AlN (mp-661) <1 1 1> <0 0 1> 0.094 230.0
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.094 184.0
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.096 184.0
Te2W (mp-22693) <1 1 1> <0 0 1> 0.098 230.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.100 199.4
WS2 (mp-224) <1 0 1> <1 1 0> 0.100 325.9
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.102 188.2
KCl (mp-23193) <1 1 0> <0 0 1> 0.104 230.0
Fe3O4 (mp-19306) <1 0 0> <1 1 1> 0.106 217.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.106 322.1
TePb (mp-19717) <1 1 1> <1 0 1> 0.119 224.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.119 46.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.122 94.1
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.123 203.7
LaF3 (mp-905) <1 1 0> <0 0 1> 0.130 92.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.133 199.4
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.138 140.4
Te2W (mp-22693) <0 0 1> <1 1 0> 0.138 244.4
GaN (mp-804) <1 0 1> <1 0 0> 0.142 211.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
160 107 93 0 0 0
107 160 93 0 0 0
93 93 221 0 0 0
0 0 0 24 0 0
0 0 0 0 24 0
0 0 0 0 0 27
Compliance Tensor Sij (10-12Pa-1)
12.1 -6.8 -2.2 0 0 0
-6.8 12.1 -2.2 0 0 0
-2.2 -2.2 6.4 0 0 0
0 0 0 41 0 0
0 0 0 0 41 0
0 0 0 0 0 37.7
Shear Modulus GV
32 GPa
Bulk Modulus KV
125 GPa
Shear Modulus GR
29 GPa
Bulk Modulus KR
124 GPa
Shear Modulus GVRH
30 GPa
Bulk Modulus KVRH
124 GPa
Elastic Anisotropy
0.56
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr10Sb3Te7 (mp-676935) 0.5523 0.149 3
Cr2AsSe (mp-676270) 0.5087 0.304 3
Ni2SbTe (mp-676310) 0.1108 0.010 3
Co2SbTe (mp-675568) 0.0862 0.043 3
CuNiSb2 (mp-11834) 0.5006 0.002 3
MnBi (mp-1063902) 0.0085 0.809 2
FeSe (mp-1065506) 0.0217 0.342 2
TePt (mp-571512) 0.0001 0.138 2
MnBi (mp-568382) 0.0036 0.809 2
SnPt (mp-19856) 0.0444 0.000 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: Sb Pt
Final Energy/Atom
-5.5155 eV
Corrected Energy
-22.4460 eV
Uncorrected energy = -22.0620 eV Composition-based energy adjustment (-0.192 eV/atom x 2.0 atoms) = -0.3840 eV Corrected energy = -22.4460 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 16969
  • 649552
  • 649561
  • 649556
Submitted by
User remarks:
  • Platinum(III) antimonide
  • Stumpflite

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)