material

RbHgF3
ID:

mp-7482
DOI:

10.17188/1288487

Tags: Rubidium trifluoromercurate

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
-2.250 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
5.76 g/cm3

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

Decomposes To
Stable
Band Gap
1.199 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 15169 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
Cu (mp-30) <1 1 0> <1 1 0> 0.000 332.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.002 259.4
CdSe (mp-2691) <1 0 0> <1 0 0> 0.002 192.5
C (mp-48) <0 0 1> <1 1 1> 0.006 37.1
BN (mp-984) <0 0 1> <1 1 1> 0.006 148.2
GaSb (mp-1156) <1 0 0> <1 0 0> 0.007 192.5
Au (mp-81) <1 1 0> <1 1 0> 0.012 272.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.015 332.8
Ni (mp-23) <1 1 1> <1 1 1> 0.015 148.2
TiO2 (mp-390) <1 0 0> <1 1 0> 0.016 332.8
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.017 192.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.018 192.5
TePb (mp-19717) <1 1 0> <1 1 0> 0.020 60.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.021 128.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.022 42.8
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.022 242.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.022 192.5
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.023 185.3
SiC (mp-8062) <1 1 0> <1 1 0> 0.026 242.0
AlN (mp-661) <0 0 1> <1 1 1> 0.026 111.2
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.027 107.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.028 171.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.028 242.0
NaCl (mp-22862) <1 1 0> <1 1 0> 0.031 90.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.038 235.3
Ag (mp-124) <1 1 0> <1 1 0> 0.043 272.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.043 37.1
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.045 259.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.045 332.8
C (mp-48) <1 0 1> <1 0 0> 0.048 320.9
Ag (mp-124) <1 0 0> <1 0 0> 0.048 85.6
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.049 21.4
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.049 149.8
WSe2 (mp-1821) <1 1 1> <1 1 1> 0.053 259.4
KTaO3 (mp-3614) <1 1 1> <1 1 1> 0.054 111.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.055 90.8
SiC (mp-7631) <1 0 0> <1 1 0> 0.056 332.8
AlN (mp-661) <1 1 0> <1 1 0> 0.063 242.0
GaSb (mp-1156) <1 1 0> <1 1 0> 0.067 332.8
SiC (mp-7631) <1 1 1> <1 1 0> 0.074 242.0
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.074 90.8
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.075 332.8
CdSe (mp-2691) <1 1 0> <1 1 0> 0.087 332.8
BN (mp-984) <1 0 1> <1 0 0> 0.089 342.3
Al (mp-134) <1 1 1> <1 1 1> 0.094 111.2
Al (mp-134) <1 1 0> <1 1 0> 0.096 90.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.097 332.8
DyScO3 (mp-31120) <0 0 1> <1 1 1> 0.098 185.3
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.099 272.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.100 278.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
86 34 34 0 0 0
34 86 34 0 0 0
34 34 86 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
14.8 -4.2 -4.2 0 0 0
-4.2 14.8 -4.2 0 0 0
-4.2 -4.2 14.8 0 0 0
0 0 0 98.9 0 0
0 0 0 0 98.9 0
0 0 0 0 0 98.9
Shear Modulus GV
17 GPa
Bulk Modulus KV
51 GPa
Shear Modulus GR
13 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
51 GPa
Elastic Anisotropy
1.19
Poisson's Ratio
0.37

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.02 0.00 0.00
0.00 3.02 0.00
0.00 0.00 3.02
Dielectric Tensor εij (total)
77.88 0.00 0.00
0.00 77.88 0.00
0.00 0.00 77.88
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.02
Polycrystalline dielectric constant εpoly
(total)
77.88
Refractive Index n
1.74
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li3ClO (mp-985585) 0.0000 0.028 3
Sr3SbP (mp-1013588) 0.0000 0.096 3
KCoF3 (mp-611771) 0.0000 0.132 3
CsPbF3 (mp-5811) 0.0000 0.004 3
LaTiO3 (mp-8020) 0.0000 0.068 3
Ba2VFeO6 (mp-1096778) 0.0000 2.272 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.747 4
Ba2YSbO6 (mp-14226) 0.0000 2.082 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.749 4
Fe4N (mp-535) 0.0000 0.070 2
Sr3Sb2 (mp-1013583) 0.0000 0.381 2
Ni4N (mp-20839) 0.0000 2.021 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.145 2
BaLaMgBiO6 (mp-41414) 0.0488 0.096 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.247 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.065 6
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: Rb_sv Hg F
Final Energy/Atom
-3.3589 eV
Corrected Energy
-18.1806 eV
Uncorrected energy = -16.7946 eV Composition-based energy adjustment (-0.462 eV/atom x 3.0 atoms) = -1.3860 eV Corrected energy = -18.1806 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 15169
Submitted by
User remarks:
  • Rubidium trifluoromercurate

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)