material

SbPdSe
ID:

mp-4368
DOI:

10.17188/1208104

Tags: Palladium antimonide selenide (1/1/1) Milotaite Palladium antimonide selenide

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
-0.417 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
7.69 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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 93905 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]
GaAs (mp-2534) <1 0 0> <1 0 0> 0.001 165.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.002 165.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.004 175.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.014 116.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.015 286.0
Ge (mp-32) <1 0 0> <1 0 0> 0.021 165.1
C (mp-66) <1 1 1> <1 1 1> 0.022 286.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.023 175.2
C (mp-66) <1 0 0> <1 0 0> 0.024 165.1
BN (mp-984) <0 0 1> <1 1 1> 0.024 71.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.037 247.7
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.040 175.2
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.043 286.0
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.050 71.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.055 71.5
KCl (mp-23193) <1 1 0> <1 1 0> 0.056 58.4
ZnO (mp-2133) <0 0 1> <1 0 0> 0.056 330.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.058 41.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.060 175.2
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.064 165.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.064 82.6
Ni (mp-23) <1 1 0> <1 0 0> 0.070 330.3
GaN (mp-804) <0 0 1> <1 0 0> 0.071 289.0
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.099 143.0
Al (mp-134) <1 0 0> <1 0 0> 0.099 82.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.103 233.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.105 206.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.106 165.1
Mg (mp-153) <0 0 1> <1 1 0> 0.107 175.2
SiC (mp-8062) <1 0 0> <1 0 0> 0.109 330.3
Ni (mp-23) <1 0 0> <1 0 0> 0.123 206.4
Cu (mp-30) <1 0 0> <1 0 0> 0.127 206.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.131 175.2
WS2 (mp-224) <0 0 1> <1 1 0> 0.131 175.2
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.133 71.5
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.144 233.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.146 330.3
CdS (mp-672) <1 1 1> <1 0 0> 0.147 206.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.169 286.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.174 82.6
Au (mp-81) <1 1 1> <1 1 1> 0.176 214.5
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.192 214.5
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.193 330.3
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.195 330.3
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.195 175.2
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.206 175.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.216 330.3
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.242 175.2
NaCl (mp-22862) <1 0 0> <1 0 0> 0.246 165.1
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.251 175.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
138 58 58 0 0 0
58 138 58 0 0 0
58 58 138 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.9 -2.9 0 0 0
-2.9 9.7 -2.9 0 0 0
-2.9 -2.9 9.7 0 0 0
0 0 0 38.1 0 0
0 0 0 0 38.1 0
0 0 0 0 0 38.1
Shear Modulus GV
32 GPa
Bulk Modulus KV
84 GPa
Shear Modulus GR
30 GPa
Bulk Modulus KR
84 GPa
Shear Modulus GVRH
31 GPa
Bulk Modulus KVRH
84 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.34

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NiAsS (mp-3830) 0.0891 0.000 3
CoAsS (mp-16363) 0.0705 0.004 3
CoAsS (mp-4627) 0.0944 0.001 3
NiAsSe (mp-10846) 0.0665 0.000 3
SbIrSe (mp-1095507) 0.0563 0.000 3
Li2Co3BiO8 (mp-770594) 0.6030 0.000 4
Li2VSi3O8 (mp-767616) 0.5797 0.092 4
Li2Co3SnO8 (mp-765424) 0.5937 0.212 4
Li2Si3NiO8 (mp-767953) 0.5845 0.076 4
CuAsPtS2 (mp-1078511) 0.5461 0.000 4
RhSe2 (mp-983) 0.1198 0.034 2
OsSe2 (mp-2480) 0.1215 0.000 2
RuSe2 (mp-1922) 0.1173 0.000 2
NiSe2 (mp-20901) 0.1266 0.014 2
MnS2 (mp-870682) 0.1237 0.111 2
Li4V2Cr3Sb3O16 (mp-775451) 0.7424 0.096 5
Li4Mn2Cr3Fe3O16 (mp-767201) 0.7428 0.881 5
Li4Fe3Co2Ni3O16 (mp-766922) 0.7417 0.284 5
Li4Ti3Mn3(NiO8)2 (mp-770507) 0.7207 0.061 5
Li4Fe3Co2Cu3O16 (mp-763163) 0.7075 0.088 5
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 Pd Se
Final Energy/Atom
-4.6853 eV
Corrected Energy
-56.2242 eV
-56.2242 eV = -56.2242 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 648784
  • 93905
  • 171030
Submitted by
User remarks:
  • Palladium antimonide selenide (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)