material

Cs2Pd3Se4
ID:

mp-11694
DOI:

10.17188/1188286

Tags: Dicesium tripalladium 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
-0.745 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
5.35 g/cm3

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

Decomposes To
Stable
Band Gap
1.146 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
Fmmm [69]
Hall
-F 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 33892 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%)

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]
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.002 123.1
BN (mp-984) <0 0 1> <0 1 1> 0.011 246.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.020 300.3
CdTe (mp-406) <1 1 0> <0 1 1> 0.020 123.1
InSb (mp-20012) <1 1 0> <0 1 1> 0.023 123.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.028 192.0
NaCl (mp-22862) <1 1 0> <1 0 1> 0.036 181.6
ZnO (mp-2133) <1 1 0> <1 0 1> 0.040 181.6
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.044 181.6
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.048 292.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.051 225.2
ZnO (mp-2133) <0 0 1> <0 0 1> 0.051 75.1
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.052 97.6
SiC (mp-8062) <1 1 0> <0 1 1> 0.056 246.2
Al (mp-134) <1 1 1> <0 0 1> 0.057 225.2
TePb (mp-19717) <1 1 0> <0 1 1> 0.061 123.1
MgF2 (mp-1249) <1 1 1> <0 1 1> 0.061 123.1
GdScO3 (mp-5690) <1 1 1> <0 1 0> 0.067 292.7
TiO2 (mp-390) <0 0 1> <0 0 1> 0.070 300.3
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.077 300.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.080 75.1
WSe2 (mp-1821) <1 0 0> <0 1 0> 0.087 97.6
C (mp-66) <1 1 0> <0 1 0> 0.092 292.7
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.123 300.3
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.127 225.2
TbScO3 (mp-31119) <1 1 1> <0 1 0> 0.130 292.7
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.140 181.6
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.151 225.2
DyScO3 (mp-31120) <1 1 1> <0 1 0> 0.170 292.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.175 225.2
Al (mp-134) <1 1 0> <0 0 1> 0.184 225.2
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.189 181.6
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.194 181.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.195 225.2
GaP (mp-2490) <1 0 0> <1 0 1> 0.212 181.6
CdTe (mp-406) <1 0 0> <0 0 1> 0.213 225.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.217 165.4
Ni (mp-23) <1 1 0> <0 1 0> 0.225 292.7
Cu (mp-30) <1 1 0> <0 1 0> 0.227 292.7
BN (mp-984) <1 1 0> <0 0 1> 0.228 300.3
CsI (mp-614603) <1 1 0> <1 0 1> 0.230 181.6
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.270 300.3
LiF (mp-1138) <1 1 1> <0 0 1> 0.272 225.2
Mg (mp-153) <1 1 1> <1 0 1> 0.275 181.6
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.275 225.2
CdS (mp-672) <1 0 0> <0 0 1> 0.280 225.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.280 181.6
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.287 225.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.288 225.2
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.298 225.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
45 8 21 0 0 0
8 12 7 0 0 0
21 7 42 0 0 0
0 0 0 6 0 0
0 0 0 0 9 0
0 0 0 0 0 1
Compliance Tensor Sij (10-12Pa-1)
30.5 -12.6 -13.1 0 0 0
-12.6 100.6 -9.9 0 0 0
-13.1 -9.9 31.8 0 0 0
0 0 0 179.2 0 0
0 0 0 0 108.6 0
0 0 0 0 0 1046.1
Shear Modulus GV
7 GPa
Bulk Modulus KV
19 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
15 GPa
Elastic Anisotropy
7.51
Poisson's Ratio
0.34

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
7.95 0.00 0.00
0.00 4.68 0.00
0.00 0.00 7.93
Dielectric Tensor εij (total)
11.73 0.00 0.00
0.00 9.41 0.00
0.00 0.00 11.46
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.86
Polycrystalline dielectric constant εpoly
(total)
10.87
Refractive Index n
2.62
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2Ni3Se4 (mp-18691) 0.1733 0.000 3
Cs2Pt3S4 (mp-13992) 0.2814 0.000 3
Rb2Ni3S4 (mp-1079718) 0.2590 0.000 3
K2Ni3S4 (mp-17228) 0.2275 0.000 3
Rb2Pd3S4 (mp-11695) 0.2034 0.001 3
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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cs_sv Pd Se
Final Energy/Atom
-4.2234 eV
Corrected Energy
-38.0104 eV
-38.0104 eV = -38.0104 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 33892
  • 41884
Submitted by
User remarks:
  • Dicesium tripalladium selenide

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)