material

RbPt2Se3

ID:

mp-14797

DOI:

10.17188/1190900


Tags: Dirubidium triplatinum platinum(IV) 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
-0.649 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
6.95 g/cm3

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

Decomposes To
Stable
Band Gap
1.113 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 69439 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 197.8
Al (mp-134) <1 1 1> <0 0 1> 0.000 197.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.003 346.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.003 346.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.006 197.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.007 197.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.007 197.8
C (mp-48) <0 0 1> <0 0 1> 0.009 148.3
BN (mp-984) <0 0 1> <0 0 1> 0.010 49.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.011 197.8
Ni (mp-23) <1 1 1> <0 0 1> 0.015 148.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.016 197.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.017 346.1
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.017 346.1
C (mp-66) <1 1 1> <0 0 1> 0.022 197.8
CdS (mp-672) <0 0 1> <0 0 1> 0.023 197.8
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.023 346.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.028 346.1
ZnO (mp-2133) <1 0 0> <0 0 1> 0.033 346.1
GaN (mp-804) <0 0 1> <0 0 1> 0.038 346.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.047 148.3
Mg (mp-153) <0 0 1> <0 0 1> 0.048 346.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.050 346.1
TiO2 (mp-390) <1 0 0> <0 0 1> 0.061 148.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.075 156.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.084 197.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.107 247.2
Ni (mp-23) <1 1 0> <0 0 1> 0.107 346.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.108 156.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.110 197.8
InSb (mp-20012) <1 1 0> <0 0 1> 0.114 247.2
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.116 346.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.128 346.1
GaN (mp-804) <1 0 1> <0 0 1> 0.129 247.2
CdTe (mp-406) <1 0 0> <0 0 1> 0.129 346.1
InSb (mp-20012) <1 0 0> <0 0 1> 0.147 346.1
PbSe (mp-2201) <1 1 1> <0 0 1> 0.147 197.8
TePb (mp-19717) <1 1 0> <0 0 1> 0.160 247.2
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.170 346.1
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.186 156.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.186 49.4
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.195 346.1
LiF (mp-1138) <1 1 1> <0 0 1> 0.207 197.8
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.220 247.2
BN (mp-984) <1 1 0> <0 0 1> 0.244 98.9
LiAlO2 (mp-3427) <1 1 1> <1 0 1> 0.253 163.8
BN (mp-984) <1 0 0> <1 0 0> 0.291 156.2
GaN (mp-804) <1 0 0> <0 0 1> 0.293 346.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.321 247.2
KCl (mp-23193) <1 0 0> <0 0 1> 0.338 247.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
71 22 12 -2 0 0
22 71 12 2 0 0
12 12 23 0 0 0
-2 2 0 6 0 0
0 0 0 0 6 -2
0 0 0 0 -2 24
Compliance Tensor Sij (10-12Pa-1)
16.6 -4.3 -6.6 6.6 0 0
-4.3 16.6 -6.6 -6.6 0 0
-6.6 -6.6 50.7 0 0 0
6.6 -6.6 0 175.5 0 0
0 0 0 0 175.5 13.1
0 0 0 0 13.1 41.8
Shear Modulus GV
15 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
9 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
25 GPa
Elastic Anisotropy
3.42
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
11.98 0.00 -0.00
0.00 11.98 0.00
-0.00 0.00 4.30
Dielectric Tensor εij (total)
15.27 0.00 -0.00
0.00 15.27 0.00
-0.00 0.00 6.61
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.42
Polycrystalline dielectric constant εpoly
(total)
12.38
Refractive Index n
3.07
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TlPt2S3 (mp-9272) 0.4026 0.000 3
NaPt2Se3 (mp-28987) 0.5582 0.000 3
KPt2S3 (mp-30533) 0.1393 0.000 3
CsPt2Se3 (mp-573316) 0.2458 0.000 3
KPt2Se3 (mp-14796) 0.2050 0.000 3
LiTiV3O8 (mp-782720) 0.6867 0.139 4
LiCoOF2 (mp-850916) 0.6840 0.301 4
LiV2O2F3 (mp-765853) 0.6775 0.066 4
Li3Nb4ZnO12 (mp-756376) 0.6681 0.038 4
LiFe2O2F3 (mp-774121) 0.6669 0.068 4
Ti3O5 (mp-8057) 0.7234 0.014 2
Ta3N5 (mp-27488) 0.7085 0.000 2
Nb3N5 (mp-754556) 0.7089 0.018 2
Ta27S50 (mp-530018) 0.7189 0.000 2
Nb3S5 (mp-32983) 0.6800 0.000 2
Li4ZrNb(TeO6)2 (mp-756177) 0.7210 0.058 5
Li4Fe2TeWO12 (mp-768021) 0.6962 0.083 5
Li4Cr2TeWO12 (mp-775566) 0.6800 0.081 5
Li4Mn2TeWO12 (mp-768044) 0.6772 0.054 5
Li4TiMn(WO6)2 (mp-770980) 0.7412 0.031 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Rb_sv Pt Se
Final Energy/Atom
-4.5836 eV
Corrected Energy
-57.8347 eV
Uncorrected energy = -55.0027 eV Composition-based energy adjustment (-0.472 eV/atom x 6.0 atoms) = -2.8320 eV Corrected energy = -57.8347 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69439
Submitted by
User remarks:
  • Dirubidium triplatinum platinum(IV) 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)