material

GePdS3

ID:

mp-541785

DOI:

10.17188/1266091


Tags: Palladium trithiogermanate High pressure experimental phase

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
Non-magnetic
Formation Energy / Atom
-0.751 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
3.86 g/cm3

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

Decomposes To
Stable
Band Gap
1.307 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <1 0 0> <1 0 0> 230.3
AlN (mp-661) <1 0 1> <1 0 0> 361.8
GaAs (mp-2534) <1 1 1> <1 0 1> 281.4
BaF2 (mp-1029) <1 1 1> <0 0 1> 264.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 361.8
AlN (mp-661) <0 0 1> <1 0 0> 361.8
AlN (mp-661) <1 1 0> <1 0 0> 361.8
SiO2 (mp-6930) <0 0 1> <0 0 1> 264.5
SiO2 (mp-6930) <1 0 0> <1 0 0> 361.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 328.9
GaN (mp-804) <0 0 1> <1 0 0> 361.8
GaN (mp-804) <1 0 0> <1 0 0> 328.9
GaN (mp-804) <1 1 0> <1 0 0> 296.0
GaN (mp-804) <1 1 1> <1 1 1> 152.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 328.9
DyScO3 (mp-31120) <1 0 0> <1 0 0> 230.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 164.5
InAs (mp-20305) <1 1 0> <1 0 1> 211.0
InAs (mp-20305) <1 1 1> <0 0 1> 264.5
ZnSe (mp-1190) <1 1 1> <1 0 1> 281.4
LiF (mp-1138) <1 1 0> <0 0 1> 211.6
LiF (mp-1138) <1 1 1> <1 0 0> 361.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 317.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 211.6
CdS (mp-672) <1 0 0> <0 0 1> 211.6
LiF (mp-1138) <1 0 0> <0 0 1> 317.4
Te2W (mp-22693) <0 0 1> <1 0 0> 65.8
Te2W (mp-22693) <0 1 0> <0 0 1> 52.9
Te2W (mp-22693) <0 1 1> <1 0 0> 230.3
YVO4 (mp-19133) <0 0 1> <1 0 1> 211.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 264.5
Te2Mo (mp-602) <1 0 0> <0 0 1> 52.9
Ag (mp-124) <1 0 0> <1 0 0> 263.2
Ag (mp-124) <1 1 0> <0 0 1> 211.6
Ag (mp-124) <1 1 1> <1 0 0> 361.8
TePb (mp-19717) <1 1 1> <1 0 0> 296.0
GaSe (mp-1943) <0 0 1> <1 1 1> 152.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 328.9
GaSe (mp-1943) <1 0 0> <0 0 1> 264.5
BN (mp-984) <0 0 1> <0 0 1> 264.5
BN (mp-984) <1 0 0> <0 0 1> 264.5
BN (mp-984) <1 0 1> <1 0 0> 263.2
BN (mp-984) <1 1 0> <0 0 1> 264.5
LiNbO3 (mp-3731) <1 0 0> <1 0 0> 296.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 296.0
Al (mp-134) <1 0 0> <0 0 1> 317.4
Al (mp-134) <1 1 0> <0 0 1> 211.6
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 361.8
CdTe (mp-406) <1 0 0> <0 1 0> 135.2
SiC (mp-7631) <1 1 0> <0 0 1> 158.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 -0 -1 0 0 0
-0 107 1 0 0 0
-1 1 3 0 1 0
0 0 0 1 0 1
0 0 1 0 1 0
0 0 0 1 0 1
Compliance Tensor Sij (10-12Pa-1)
2410.2 -4.6 1022.7 0 -1788.8 0
-4.6 9.4 -5.6 0 2.2 0
1022.7 -5.6 883.6 0 -1087.8 0
0 0 0 2176.8 0 -1389.8
-1788.8 2.2 -1087.8 0 2797.1 0
0 0 0 -1389.8 0 1673
Shear Modulus GV
8 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
137.74
Poisson's Ratio
0.22

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cu3P4Se4Br3 (mp-680446) 0.6421 0.000 4
Cu3P4S4I3 (mp-565597) 0.6359 0.000 4
Cu2P8Se3Br2 (mp-683899) 0.6989 0.000 4
Cu2P8Se3I2 (mp-570817) 0.6932 0.000 4
In7Te10 (mp-669311) 0.6318 0.000 2
Al7Te10 (mp-14506) 0.6643 0.008 2
P4Se5 (mp-2447) 0.6536 0.017 2
Ga7Te10 (mp-18388) 0.6699 0.000 2
Ga2Te3 (mp-38970) 0.7076 0.000 2
CuP4I (mp-567472) 0.5646 0.004 3
RbGa3S5 (mp-558706) 0.6461 0.000 3
Ga2TeS2 (mp-27255) 0.7087 0.000 3
GeAsSe (mp-29249) 0.7360 0.000 3
Zn3(PS4)2 (mp-30311) 0.7420 0.006 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
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Ge_d Pd S
Final Energy/Atom
-4.7902 eV
Corrected Energy
-51.8832 eV
-51.8832 eV = -47.9025 eV (uncorrected energy) - 3.9808 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 408505
Submitted by
User remarks:
  • Palladium trithiogermanate
  • High pressure experimental phase

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)