mp-542106: SbPd2 (orthorhombic, Cmc2

material

SbPd₂

ID:

mp-542106

DOI:

10.17188/1266394

X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

Tags: Palladium antimonide (2/1)

Material Details

Final Magnetic Moment 0.000 μ_B 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 -0.457 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 10.27 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.017 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 Cmc2₁ [36]
Hall C 2c 2
Point Group mm2
Crystal System orthorhombic

We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

Select radiation source:

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.

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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]
SrTiO₃ (mp-4651)	<1 1 1>	<1 0 1>	0.013	139.3
TiO₂ (mp-390)	<1 0 1>	<0 1 1>	0.017	198.5
TiO₂ (mp-390)	<1 0 0>	<0 0 1>	0.019	184.5
ZnO (mp-2133)	<1 1 1>	<0 1 0>	0.030	316.8
ZrO₂ (mp-2858)	<0 0 1>	<0 1 0>	0.050	219.3
TiO₂ (mp-2657)	<0 0 1>	<0 1 0>	0.066	194.9
CaF₂ (mp-2741)	<1 0 0>	<0 1 0>	0.067	121.8
LiAlO₂ (mp-3427)	<0 0 1>	<0 1 0>	0.070	219.3
Te₂W (mp-22693)	<0 0 1>	<0 1 1>	0.073	66.2
MgF₂ (mp-1249)	<1 0 0>	<0 1 0>	0.075	73.1
GaP (mp-2490)	<1 0 0>	<0 1 0>	0.084	121.8
CdWO₄ (mp-19387)	<1 1 0>	<0 1 0>	0.087	121.8
PbSe (mp-2201)	<1 0 0>	<0 1 0>	0.092	194.9
BN (mp-984)	<0 0 1>	<0 0 1>	0.101	246.0
Fe₂O₃ (mp-24972)	<0 0 1>	<0 0 1>	0.111	184.5
NdGaO₃ (mp-3196)	<1 1 0>	<0 1 0>	0.111	121.8
GaSb (mp-1156)	<1 0 0>	<0 1 0>	0.121	194.9
NdGaO₃ (mp-3196)	<0 0 1>	<0 1 0>	0.135	121.8
C (mp-48)	<1 0 1>	<0 1 0>	0.143	316.8
SiC (mp-8062)	<1 1 1>	<0 1 0>	0.147	268.0
DyScO₃ (mp-31120)	<0 0 1>	<0 1 0>	0.151	341.1
WSe₂ (mp-1821)	<0 0 1>	<0 1 0>	0.151	316.8
MoSe₂ (mp-1634)	<0 0 1>	<0 1 0>	0.152	316.8
CdSe (mp-2691)	<1 0 0>	<0 1 0>	0.152	194.9
Ni (mp-23)	<1 0 0>	<0 1 0>	0.153	24.4
CdWO₄ (mp-19387)	<1 0 0>	<0 1 0>	0.161	341.1
SiC (mp-7631)	<0 0 1>	<0 1 0>	0.165	268.0
SiC (mp-11714)	<0 0 1>	<0 1 0>	0.175	268.0
Ni (mp-23)	<1 1 0>	<0 1 0>	0.179	121.8
GaN (mp-804)	<1 0 0>	<0 1 0>	0.181	365.5
C (mp-66)	<1 0 0>	<1 1 0>	0.184	127.3
InP (mp-20351)	<1 1 0>	<0 1 1>	0.186	198.5
Al (mp-134)	<1 1 0>	<0 1 0>	0.186	341.1
AlN (mp-661)	<0 0 1>	<0 1 1>	0.188	264.6
TiO₂ (mp-2657)	<1 0 1>	<0 1 1>	0.189	330.8
Au (mp-81)	<1 1 0>	<0 1 1>	0.192	198.5
C (mp-48)	<0 0 1>	<0 1 0>	0.193	170.6
BaF₂ (mp-1029)	<1 0 0>	<0 1 0>	0.201	194.9
SiO₂ (mp-6930)	<1 0 1>	<0 1 0>	0.202	243.7
BaTiO₃ (mp-5986)	<1 0 0>	<0 0 1>	0.216	307.6
CsI (mp-614603)	<1 1 0>	<0 1 1>	0.219	264.6
CdWO₄ (mp-19387)	<0 0 1>	<0 1 0>	0.232	341.1
CsI (mp-614603)	<1 0 0>	<0 1 0>	0.233	121.8
MgF₂ (mp-1249)	<1 1 0>	<0 1 1>	0.237	264.6
NdGaO₃ (mp-3196)	<1 1 1>	<1 0 1>	0.241	139.3
LiTaO₃ (mp-3666)	<0 0 1>	<0 0 1>	0.245	184.5
C (mp-48)	<1 0 0>	<0 1 0>	0.259	268.0
CdWO₄ (mp-19387)	<0 1 1>	<0 1 0>	0.260	121.8
PbSe (mp-2201)	<1 1 0>	<0 1 1>	0.272	330.8
BaTiO₃ (mp-5986)	<1 0 1>	<1 0 1>	0.277	139.3

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
208	105	108	0	0	0
105	197	108	0	0	0
108	108	131	0	0	0
0	0	0	44	0	0
0	0	0	0	46	0
0	0	0	0	0	41

Compliance Tensor Sij (10^-12Pa^-1)
8.6	-1.3	-6	0	0	0
-1.3	9.4	-6.7	0	0	0
-6	-6.7	18	0	0	0
0	0	0	22.5	0	0
0	0	0	0	21.6	0
0	0	0	0	0	24.6

Shear Modulus G_V 41 GPa	Bulk Modulus K_V 131 GPa
Shear Modulus G_R 37 GPa	Bulk Modulus K_R 123 GPa
Shear Modulus G_VRH 39 GPa	Bulk Modulus K_VRH 127 GPa
Elastic Anisotropy 0.56	Poisson's Ratio 0.36

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.00000	0.00000	0.00204	0.00000	0.00000	0.00000
0.00000	0.00000	0.00000	0.00000	0.00000	-0.00188
0.00000	0.00000	0.00000	0.00000	0.00000	0.00000

Piezoelectric Modulus ‖e_ij‖_max

0.00206 C/m²

Crystallographic Direction v_max
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
1.00	0.00	0.00
0.00	1.00	-0.00
0.00	-0.00	1.00

Dielectric Tensor ε_ij (total)
1.00	0.00	0.00
0.00	1.00	-0.00
0.00	-0.00	1.00

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

1.00

Polycrystalline dielectric constant ε_poly
(total)

1.00

Refractive Index n

1.00

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Ce₅(In₂Pt)₂ (mp-670677)	0.7378	0.000	3
TiFeSi (mp-8648)	0.7334	0.000	3
Ba₆Pr₃I₁₉ (mp-570423)	0.6893	0.000	3
TiSiRu (mp-11560)	0.7074	0.000	3
Ti₂₀(Sb₃Se)₃ (mp-530251)	0.7050	0.008	3
AsPd₂ (mp-8073)	0.2745	0.000	2
GaAu₂ (mp-30380)	0.2787	0.003	2
AlAu₂ (mp-30550)	0.5833	0.002	2
Mg₉Si₅ (mp-1074026)	0.6154	0.242	2
Mg₄Si₃ (mp-1074288)	0.6305	0.186	2

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: 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: Pd Sb	Final Energy/Atom -5.2849 eV
Corrected Energy -63.4189 eV How do we arrive at this value? -63.4189 eV = -63.4189 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

77889

Submitted by

Materials Project

User remarks:

Palladium antimonide (2/1)

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)

material

SbPd2

ID:

mp-542106

DOI:

10.17188/1266394

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

SbPd₂

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)