material

ScSbPt

ID:

mp-7173

DOI:

10.17188/1287095


Tags: Platinum scandium antimonide (1/1/1)

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
-1.170 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
9.20 g/cm3

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

Decomposes To
Stable
Band Gap
0.660 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
F43m [216]
Hall
F 4 2 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 77948 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR
* trivial insulator or metal
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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 40.9
KCl (mp-23193) <1 1 0> <1 1 0> 0.001 57.8
KCl (mp-23193) <1 1 1> <1 1 1> 0.001 70.8
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.001 70.8
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.003 283.1
Al (mp-134) <1 0 0> <1 0 0> 0.004 81.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.005 163.5
MgO (mp-1265) <1 1 0> <1 1 0> 0.005 231.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.006 326.9
BN (mp-984) <0 0 1> <1 1 1> 0.014 70.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.017 70.8
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.021 326.9
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.021 231.2
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.031 81.7
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.034 283.1
GaN (mp-804) <0 0 1> <1 0 0> 0.035 286.1
Au (mp-81) <1 1 1> <1 1 1> 0.038 212.4
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.046 173.4
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.047 212.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.048 326.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.051 173.4
PbS (mp-21276) <1 0 0> <1 0 0> 0.053 326.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.062 163.5
NaCl (mp-22862) <1 0 0> <1 0 0> 0.070 163.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.079 245.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.084 245.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.090 163.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.102 173.4
GaP (mp-2490) <1 1 1> <1 1 1> 0.103 212.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.109 163.5
Ag (mp-124) <1 1 1> <1 1 1> 0.120 212.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.138 115.6
CdS (mp-672) <0 0 1> <1 1 0> 0.153 231.2
WS2 (mp-224) <0 0 1> <1 0 0> 0.189 286.1
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.190 286.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.200 283.1
Ge (mp-32) <1 0 0> <1 0 0> 0.211 163.5
C (mp-66) <1 0 0> <1 0 0> 0.221 163.5
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.221 173.4
C (mp-66) <1 1 1> <1 1 1> 0.232 283.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.232 173.4
GaN (mp-804) <1 0 0> <1 0 0> 0.234 204.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.241 173.4
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.256 231.2
Ni (mp-23) <1 1 0> <1 0 0> 0.268 326.9
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.280 173.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.285 204.3
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.295 326.9
Mg (mp-153) <0 0 1> <1 1 0> 0.299 173.4
Mg (mp-153) <1 0 0> <1 0 0> 0.320 204.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
168 81 81 0 0 0
81 168 81 0 0 0
81 81 168 0 0 0
0 0 0 61 0 0
0 0 0 0 61 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
8.7 -2.8 -2.8 0 0 0
-2.8 8.7 -2.8 0 0 0
-2.8 -2.8 8.7 0 0 0
0 0 0 16.3 0 0
0 0 0 0 16.3 0
0 0 0 0 0 16.3
Shear Modulus GV
54 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
53 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
53 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.27531 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.27531 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.27531
Piezoelectric Modulus ‖eijmax
0.27531 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
18.41 0.00 0.00
0.00 18.41 0.00
0.00 0.00 18.41
Dielectric Tensor εij (total)
20.99 0.00 0.00
0.00 20.99 0.00
0.00 0.00 20.99
Polycrystalline dielectric constant εpoly
(electronic contribution)
18.41
Polycrystalline dielectric constant εpoly
(total)
20.99
Refractive Index n
4.29
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VSbRu (mp-31455) 0.0000 0.025 3
TaCoSb (mp-31459) 0.0000 0.097 3
TbSbPt (mp-16313) 0.0000 0.000 3
TmSbPt (mp-16314) 0.0000 0.000 3
YNiSb (mp-11520) 0.0000 0.000 3
In2Au (mp-22154) 0.0000 0.000 2
PrH2 (mp-24095) 0.0000 0.000 2
Cu2Se (mp-16366) 0.0000 0.133 2
Li2S (mp-1153) 0.0000 0.000 2
In2Pt (mp-22682) 0.0000 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: Sc_sv Sb Pt
Final Energy/Atom
-6.6810 eV
Corrected Energy
-20.0431 eV
-20.0431 eV = -20.0431 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 77948
Submitted by
User remarks:
  • Platinum scandium antimonide (1/1/1)

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)