material

Rb2CoF4

ID:

mp-559959

DOI:

10.17188/1271165


Tags: Dirubidium cobalt fluoride

Material Details

Final Magnetic Moment
3.006 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.655 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.092 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
4.14 g/cm3

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

Decomposes To
RbCoF3 + RbF
Band Gap
0.000 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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 69683 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
DyScO3 (mp-31120) <0 0 1> <0 0 1> -1.246 282.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> -1.210 282.7
TiO2 (mp-390) <1 0 1> <0 0 1> -0.964 159.0
GaTe (mp-542812) <1 0 0> <0 0 1> -0.751 88.4
Ni (mp-23) <1 1 1> <0 0 1> -0.669 106.0
AlN (mp-661) <0 0 1> <0 0 1> -0.663 176.7
C (mp-48) <0 0 1> <0 0 1> -0.657 53.0
SiC (mp-7631) <0 0 1> <0 0 1> -0.601 176.7
GaTe (mp-542812) <1 0 1> <0 0 1> -0.599 194.4
SiC (mp-11714) <0 0 1> <0 0 1> -0.596 176.7
PbS (mp-21276) <1 1 1> <0 0 1> -0.554 318.1
YVO4 (mp-19133) <1 1 0> <0 0 1> -0.530 265.1
Al (mp-134) <1 1 0> <0 0 1> -0.513 371.1
KTaO3 (mp-3614) <1 1 0> <0 0 1> -0.494 371.1
ZrO2 (mp-2858) <1 0 0> <0 0 1> -0.480 371.1
YAlO3 (mp-3792) <0 0 1> <0 0 1> -0.357 371.1
ZnO (mp-2133) <1 1 1> <0 0 1> -0.272 282.7
SiO2 (mp-6930) <1 0 0> <1 0 1> -0.176 243.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> -0.163 282.7
Al2O3 (mp-1143) <1 0 1> <0 0 1> -0.161 265.1
GaN (mp-804) <1 0 0> <0 0 1> -0.156 265.1
TeO2 (mp-2125) <0 0 1> <0 0 1> -0.153 282.7
Bi2Se3 (mp-541837) <1 0 0> <0 0 1> -0.127 123.7
ZrO2 (mp-2858) <1 1 0> <1 0 0> -0.125 116.7
CdS (mp-672) <1 1 0> <1 0 1> -0.122 304.8
MgF2 (mp-1249) <1 1 0> <0 0 1> -0.092 300.4
LiF (mp-1138) <1 1 0> <1 0 1> -0.086 121.9
YAlO3 (mp-3792) <1 0 0> <0 0 1> -0.085 282.7
BaTiO3 (mp-5986) <1 1 1> <0 0 1> -0.082 318.1
SiC (mp-11714) <1 1 1> <0 0 1> -0.082 335.8
C (mp-66) <1 1 0> <1 0 1> -0.082 182.9
MoSe2 (mp-1634) <0 0 1> <0 0 1> -0.080 353.4
WSe2 (mp-1821) <0 0 1> <0 0 1> -0.080 353.4
Ga2O3 (mp-886) <1 1 -1> <0 0 1> -0.074 159.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> -0.064 291.7
TiO2 (mp-2657) <1 0 1> <1 0 0> -0.050 233.4
GaTe (mp-542812) <0 0 1> <0 0 1> -0.038 229.7
Te2Mo (mp-602) <1 0 0> <0 0 1> -0.037 335.8
Mg (mp-153) <1 0 0> <0 0 1> -0.031 265.1
TeO2 (mp-2125) <1 0 1> <1 0 0> -0.028 233.4
YVO4 (mp-19133) <1 0 0> <1 0 1> -0.024 182.9
ZrO2 (mp-2858) <1 1 1> <1 0 1> -0.021 304.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> -0.020 141.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> -0.019 229.7
LiTaO3 (mp-3666) <1 0 0> <1 0 0> -0.016 291.7
TiO2 (mp-390) <1 0 0> <0 0 1> -0.016 265.1
NdGaO3 (mp-3196) <0 1 0> <0 0 1> -0.010 335.8
TbScO3 (mp-31119) <1 1 0> <0 0 1> -0.010 318.1
CdWO4 (mp-19387) <0 1 0> <1 0 0> -0.007 291.7
LaF3 (mp-905) <0 0 1> <1 0 1> -0.003 182.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-31 135 23 0 0 0
135 -31 23 0 0 0
23 23 66 0 0 0
0 0 0 13 0 0
0 0 0 0 13 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
2.7 8.7 -4 0 0 0
8.7 2.7 -4 0 0 0
-4 -4 18 0 0 0
0 0 0 77.5 0 0
0 0 0 0 77.5 0
0 0 0 0 0 39.7
Shear Modulus GV
-2 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
10 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
-5.36
Poisson's Ratio
0.38

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cs2MnCl4 (mp-1025252) 0.0637 0.014 3
Rb2ZnF4 (mp-1025286) 0.0222 0.000 3
Rb4I2O (mp-760417) 0.0168 0.000 3
Rb2CoF4 (mp-611385) 0.0158 0.092 3
Rb2NiF4 (mp-561317) 0.0539 0.079 3
Pr2AlNO3 (mp-1025277) 0.5825 0.071 4
Ce2AlNO3 (mp-1025275) 0.4577 0.102 4
Eu2AlNO3 (mp-1025206) 0.4271 0.121 4
Rb2Cr(BrCl)2 (mp-1025321) 0.1865 0.006 4
Nd2AlNO3 (mp-546679) 0.6076 0.077 4
SrLiLa3MnO8 (mp-767057) 0.6476 0.019 5
SrLiLa3MnO8 (mp-779988) 0.5057 0.025 5
SrLiLa3FeO8 (mp-767455) 0.7209 0.010 5
SrLi4La15(CoO8)4 (mp-767969) 0.7187 0.019 5
Sr5La5Cu(NiO5)4 (mp-690554) 0.4800 0.044 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Rb_sv Co F
Final Energy/Atom
-4.4951 eV
Corrected Energy
-33.3398 eV
-33.3398 eV = -31.4658 eV (uncorrected energy) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 69683
Submitted by
User remarks:
  • Dirubidium cobalt fluoride

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)