material

YSbPt

ID:

mp-4964

DOI:

10.17188/1208518


Tags: Platinum antimony yttrium (1/1/1) Yttrium platinum 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
-1.210 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
9.26 g/cm3

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

Decomposes To
Stable
Band Gap
0.110 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 44970 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.

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]
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.000 76.0
CdTe (mp-406) <1 0 0> <1 0 0> 0.001 43.9
CdTe (mp-406) <1 1 0> <1 1 0> 0.001 62.1
CdTe (mp-406) <1 1 1> <1 1 1> 0.001 76.0
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.002 186.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.002 228.1
InSb (mp-20012) <1 0 0> <1 0 0> 0.004 43.9
InSb (mp-20012) <1 1 0> <1 1 0> 0.004 62.1
InSb (mp-20012) <1 1 1> <1 1 1> 0.004 76.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.008 219.5
AlN (mp-661) <0 0 1> <1 1 1> 0.009 76.0
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.012 43.9
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.014 304.2
GaAs (mp-2534) <1 1 0> <1 1 0> 0.015 186.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.015 228.1
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.019 307.3
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.026 124.2
PbSe (mp-2201) <1 0 0> <1 0 0> 0.035 351.2
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.036 219.5
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.040 307.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.040 307.3
SiC (mp-11714) <0 0 1> <1 1 1> 0.061 304.2
Ge (mp-32) <1 1 0> <1 1 0> 0.063 186.3
Ge (mp-32) <1 1 1> <1 1 1> 0.064 228.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.067 351.2
SiC (mp-7631) <0 0 1> <1 1 1> 0.070 304.2
Ni (mp-23) <1 0 0> <1 0 0> 0.071 219.5
Al (mp-134) <1 1 0> <1 1 0> 0.071 186.3
Au (mp-81) <1 0 0> <1 0 0> 0.072 87.8
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.079 76.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.081 304.2
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.087 175.6
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.089 62.1
InP (mp-20351) <1 0 0> <1 0 0> 0.090 175.6
C (mp-66) <1 0 0> <1 0 0> 0.092 219.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.101 351.2
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.109 307.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.114 351.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.123 248.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.133 219.5
Cu (mp-30) <1 1 0> <1 0 0> 0.135 351.2
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.139 186.3
LiF (mp-1138) <1 1 0> <1 1 0> 0.140 186.3
Cu (mp-30) <1 0 0> <1 0 0> 0.140 219.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.146 186.3
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.157 219.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.162 186.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.172 43.9
Ag (mp-124) <1 0 0> <1 0 0> 0.173 87.8
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.175 304.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
158 66 66 0 0 0
66 158 66 0 0 0
66 66 158 0 0 0
0 0 0 48 0 0
0 0 0 0 48 0
0 0 0 0 0 48
Compliance Tensor Sij (10-12Pa-1)
8.4 -2.5 -2.5 0 0 0
-2.5 8.4 -2.5 0 0 0
-2.5 -2.5 8.4 0 0 0
0 0 0 20.7 0 0
0 0 0 0 20.7 0
0 0 0 0 0 20.7
Shear Modulus GV
47 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
97 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.46153 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.46153 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.46153
Piezoelectric Modulus ‖eijmax
0.46153 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
23.25 0.00 0.00
0.00 23.25 0.00
0.00 0.00 23.25
Dielectric Tensor εij (total)
24.51 0.00 0.00
0.00 24.51 0.00
0.00 0.00 24.51
Polycrystalline dielectric constant εpoly
(electronic contribution)
23.25
Polycrystalline dielectric constant εpoly
(total)
24.51
Refractive Index n
4.82
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TmSnAu (mp-3462) 0.0000 0.000 3
MnSnAu (mp-22027) 0.0000 0.832 3
MnSbPt (mp-5676) 0.0000 0.600 3
LiMgAs (mp-12558) 0.0000 0.000 3
SmSnAu (mp-13305) 0.0000 0.000 3
NdH2 (mp-24096) 0.0000 0.000 2
CdF2 (mp-241) 0.0000 0.000 2
SnO2 (mp-12979) 0.0000 0.246 2
Si2Ru (mp-12874) 0.0000 0.289 2
Rb2Se (mp-11327) 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: Y_sv Sb Pt
Final Energy/Atom
-6.7654 eV
Corrected Energy
-20.4882 eV
Uncorrected energy = -20.2962 eV Composition-based energy adjustment (-0.192 eV/atom x 1.0 atoms) = -0.1920 eV Corrected energy = -20.4882 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 44970
  • 649578
Submitted by
User remarks:
  • Yttrium platinum 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)