material

Cs2Pt3Se4

ID:

mp-14338

DOI:

10.17188/1190619


Tags: Dicesium triplatinum 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
Unknown
Formation Energy / Atom
-0.720 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
6.81 g/cm3

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

Decomposes To
Stable
Band Gap
1.343 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
We have not yet calculated a detailed bandstructure for this material
  • 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]
TbScO3 (mp-31119) <1 0 0> <1 0 1> 0.003 185.2
GdScO3 (mp-5690) <1 0 0> <1 0 1> 0.003 185.2
LiF (mp-1138) <1 1 0> <0 0 1> 0.006 234.9
Ni (mp-23) <1 1 0> <0 1 0> 0.012 295.8
Cu (mp-30) <1 1 0> <0 1 0> 0.012 295.8
DyScO3 (mp-31120) <1 0 0> <1 0 1> 0.015 185.2
ZnSe (mp-1190) <1 1 0> <1 0 1> 0.022 185.2
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.022 185.2
GaAs (mp-2534) <1 1 0> <1 0 1> 0.024 185.2
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.028 251.8
Ge (mp-32) <1 1 0> <1 0 1> 0.034 185.2
C (mp-48) <0 0 1> <0 1 0> 0.035 295.8
CdS (mp-672) <1 1 0> <0 1 0> 0.040 98.6
SiC (mp-8062) <1 1 0> <0 1 0> 0.041 295.8
Al (mp-134) <1 1 0> <1 0 1> 0.044 185.2
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.054 185.2
GaN (mp-804) <0 0 1> <0 0 1> 0.057 234.9
MgAl2O4 (mp-3536) <1 1 0> <1 0 1> 0.057 185.2
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.065 185.2
CdS (mp-672) <1 0 0> <0 1 0> 0.073 197.2
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.075 234.9
NaCl (mp-22862) <1 1 0> <1 0 1> 0.086 185.2
AlN (mp-661) <1 0 0> <0 1 0> 0.091 295.8
TePb (mp-19717) <1 1 0> <1 0 1> 0.100 185.2
GaSe (mp-1943) <1 1 1> <0 0 1> 0.115 234.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.121 234.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.132 234.9
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.147 194.6
InSb (mp-20012) <1 0 0> <0 0 1> 0.176 313.3
InSb (mp-20012) <1 1 0> <0 1 1> 0.180 125.9
CdTe (mp-406) <1 0 0> <0 0 1> 0.192 313.3
CdTe (mp-406) <1 1 0> <0 1 1> 0.192 125.9
Ag (mp-124) <1 1 1> <0 0 1> 0.210 234.9
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.212 234.9
GaSe (mp-1943) <0 0 1> <0 1 1> 0.226 125.9
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.231 194.6
AlN (mp-661) <0 0 1> <0 0 1> 0.237 313.3
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.251 313.3
GaSe (mp-1943) <1 1 0> <0 0 1> 0.257 234.9
AlN (mp-661) <1 0 1> <0 0 1> 0.262 234.9
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.295 185.2
Au (mp-81) <1 1 1> <0 0 1> 0.309 234.9
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.339 295.8
BN (mp-984) <1 1 0> <0 0 1> 0.536 313.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
51 8 29 0 0 0
8 12 7 0 0 0
29 7 48 0 0 0
0 0 0 5 0 0
0 0 0 0 9 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
30.6 -9.3 -16.9 0 0 0
-9.3 89.5 -6.9 0 0 0
-16.9 -6.9 31.7 0 0 0
0 0 0 215.8 0 0
0 0 0 0 112.1 0
0 0 0 0 0 609.8
Shear Modulus GV
8 GPa
Bulk Modulus KV
22 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
17 GPa
Elastic Anisotropy
4.91
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
42
U Values
--
Pseudopotentials
VASP PAW: Se Cs_sv Pt
Final Energy/Atom
-4.4794 eV
Corrected Energy
-40.3145 eV
-40.3145 eV = -40.3145 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
1.75 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.81 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.43 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.49 eV
derivative discontinuity
functional
GLLB-SC
0.68 eV

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ICSD IDs
  • 33893

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)