material

RbCaF3

ID:

mp-3654

DOI:

10.17188/1207196


Tags: High pressure experimental phase Rubidium calcium fluoride

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
-3.735 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
3.29 g/cm3

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

Decomposes To
Stable
Band Gap
6.397 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

Band Structure

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

sign indicates spin ↑ ↓

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%)

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]
Al (mp-134) <1 0 0> <1 0 0> 0.000 81.6
MgO (mp-1265) <1 1 0> <1 1 0> 0.000 230.9
MgO (mp-1265) <1 0 0> <1 0 0> 0.000 163.2
LiF (mp-1138) <1 1 0> <1 1 0> 0.000 259.7
C (mp-66) <1 0 0> <1 0 0> 0.001 102.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.001 35.3
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.001 35.3
KCl (mp-23193) <1 1 0> <1 1 0> 0.002 57.7
KCl (mp-23193) <1 0 0> <1 0 0> 0.002 40.8
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.006 106.0
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.007 81.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.009 306.1
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.011 86.6
InP (mp-20351) <1 1 1> <1 1 1> 0.012 247.4
Mg (mp-153) <0 0 1> <1 1 1> 0.013 35.3
C (mp-48) <0 0 1> <1 1 1> 0.014 141.4
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.015 265.3
WS2 (mp-224) <1 0 1> <1 0 0> 0.017 183.6
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.018 230.9
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.020 259.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.020 163.2
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.022 141.4
CsI (mp-614603) <1 1 1> <1 1 1> 0.025 106.0
CsI (mp-614603) <1 1 0> <1 1 0> 0.025 86.6
PbS (mp-21276) <1 1 1> <1 1 1> 0.026 247.4
Te2W (mp-22693) <1 0 1> <1 1 0> 0.026 202.0
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.027 230.9
GaP (mp-2490) <1 1 0> <1 1 0> 0.027 86.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.030 141.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.031 306.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.034 163.2
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.037 141.4
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.038 346.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.038 317.4
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.038 306.1
CdS (mp-672) <0 0 1> <1 1 1> 0.042 106.0
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.042 163.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.043 244.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.044 244.9
SiC (mp-8062) <1 1 1> <1 0 0> 0.044 367.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.046 202.0
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.049 106.0
Ni (mp-23) <1 1 0> <1 1 0> 0.053 317.4
GaAs (mp-2534) <1 0 0> <1 0 0> 0.055 163.2
GaN (mp-804) <0 0 1> <1 1 1> 0.059 35.3
Mg (mp-153) <1 0 1> <1 0 0> 0.059 224.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.059 115.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.067 282.7
WS2 (mp-224) <1 1 0> <1 1 1> 0.068 318.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.070 86.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 20 20 0 0 0
20 99 20 0 0 0
20 20 99 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
10.9 -1.8 -1.8 0 0 0
-1.8 10.9 -1.8 0 0 0
-1.8 -1.8 10.9 0 0 0
0 0 0 51 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Shear Modulus GV
28 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
46 GPa
Shear Modulus GVRH
26 GPa
Bulk Modulus KVRH
46 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.26

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Sr2GaSbO6 (mp-6065) 0.0003 0.039 4
YbBa2SbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Cs2LiYCl6 (mp-567652) 0.0001 0.000 4
Mn4N (mp-505622) 0.0000 0.000 2
Ca3N2 (mp-1013524) 0.0000 0.511 2
Sr3N2 (mp-1013529) 0.0000 0.557 2
Ba3Sb2 (mp-1013582) 0.0000 0.415 2
Ba3P2 (mp-1013551) 0.0000 0.447 2
Fe3SnC (mp-21850) 0.0000 0.069 3
LuBPd3 (mp-3105) 0.0000 0.125 3
YbRbF3 (mp-6952) 0.0000 0.000 3
Cr3SnN (mp-10376) 0.0000 0.127 3
BaPrO3 (mp-4783) 0.0000 0.186 3
SrLaNbZnO6 (mp-41918) 0.0385 0.126 5
BaLaMgBiO6 (mp-41414) 0.0288 0.095 5
BaCaLaBiO6 (mp-39886) 0.0711 0.154 5
BaLaTaZnO6 (mp-42054) 0.0630 0.111 5
BaLaMgTaO6 (mp-40251) 0.0443 0.080 5
Ba3LaZnReWO12 (mp-705508) 0.6831 0.059 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: F Ca_sv Rb_sv
Final Energy/Atom
-5.1853 eV
Corrected Energy
-25.9267 eV
-25.9267 eV = -25.9267 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201253
  • 201252
Submitted by
User remarks:
  • High pressure experimental phase
  • Rubidium calcium 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)