material

ZrCuF6

ID:

mp-560865

DOI:

10.17188/1271699


Tags: High pressure experimental phase Copper hexafluorozirconate - gamma

Material Details

Final Magnetic Moment
1.009 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
-3.185 eV

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

Energy Above Hull / Atom
0.010 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
3.44 g/cm3

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

Decomposes To
CuF2 + ZrF4
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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

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]
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.005 281.1
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.006 62.5
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.007 249.8
C (mp-48) <0 0 1> <1 -1 0> 0.008 196.0
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.011 259.2
CdWO4 (mp-19387) <0 1 0> <1 1 -1> 0.014 131.8
TeO2 (mp-2125) <0 1 0> <1 0 1> 0.014 207.4
Mg (mp-153) <0 0 1> <1 1 -1> 0.015 131.8
MoS2 (mp-1434) <0 0 1> <1 1 -1> 0.015 131.8
WS2 (mp-224) <0 0 1> <1 1 -1> 0.015 131.8
AlN (mp-661) <1 0 1> <1 -1 1> 0.019 89.7
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.020 62.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.023 156.1
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.024 31.2
TiO2 (mp-390) <1 1 0> <1 1 1> 0.024 210.6
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.027 156.1
GaSb (mp-1156) <1 0 0> <0 0 1> 0.028 156.1
Ag (mp-124) <1 1 0> <1 1 0> 0.028 270.5
C (mp-48) <1 1 0> <1 -1 1> 0.028 134.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.029 281.1
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.030 156.1
YAlO3 (mp-3792) <0 1 0> <1 -1 0> 0.030 196.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.032 156.1
SiC (mp-8062) <1 1 0> <1 1 -1> 0.032 164.8
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.032 140.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.033 62.5
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.033 70.2
CdSe (mp-2691) <1 0 0> <0 0 1> 0.033 156.1
WSe2 (mp-1821) <1 1 1> <1 -1 0> 0.035 261.3
LiNbO3 (mp-3731) <1 0 0> <1 1 -1> 0.038 296.6
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.038 62.5
GaN (mp-804) <1 1 1> <1 0 1> 0.039 155.5
Bi2Se3 (mp-541837) <0 0 1> <1 -1 0> 0.040 228.6
MgF2 (mp-1249) <1 0 1> <1 -1 1> 0.040 134.5
LiAlO2 (mp-3427) <1 0 1> <1 -1 0> 0.040 130.6
MgF2 (mp-1249) <1 1 0> <1 1 -1> 0.040 164.8
MgF2 (mp-1249) <1 0 0> <1 -1 0> 0.041 130.6
Fe2O3 (mp-24972) <1 0 1> <0 1 -1> 0.043 223.5
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.044 207.4
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.044 207.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.044 249.8
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.044 55.4
Ni (mp-23) <1 0 0> <0 0 1> 0.045 62.5
GaP (mp-2490) <1 1 0> <1 -1 0> 0.045 130.6
Cu (mp-30) <1 1 0> <1 0 -1> 0.046 254.2
ZnO (mp-2133) <1 1 0> <1 -1 1> 0.047 89.7
TiO2 (mp-2657) <1 1 1> <1 0 1> 0.048 207.4
LiTaO3 (mp-3666) <1 0 0> <1 -1 0> 0.048 294.0
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.049 259.2
CdS (mp-672) <0 0 1> <1 -1 0> 0.049 228.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
52 13 6 2 1 7
13 41 -3 3 1 -0
6 -3 29 2 2 5
2 3 2 11 -1 0
1 1 2 -1 39 -0
7 -0 5 0 -0 7
Compliance Tensor Sij (10-12Pa-1)
24.4 -7.5 -1.5 -3.1 -0.7 -23
-7.5 27.8 4.6 -6.4 -1.1 4.2
-1.5 4.6 41.9 -10.3 -3.1 -31
-3.1 -6.4 -10.3 97.7 4.5 8.9
-0.7 -1.1 -3.1 4.5 26.2 3
-23 4.2 -31 8.9 3 191.4
Shear Modulus GV
18 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
14 GPa
Elastic Anisotropy
3.67
Poisson's Ratio
0.12

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
WO3 (mvc-5096) 0.5419 0.005 2
MoO3 (mvc-12752) 0.5301 0.065 2
MnF3 (mp-556560) 0.5098 0.000 2
VF4 (mp-554799) 0.5537 0.000 2
AlF3 (mp-559871) 0.4511 0.001 2
TaReO6 (mvc-4246) 0.4763 0.035 3
V2OF5 (mp-851257) 0.5108 0.002 3
NbO2F (mp-35171) 0.3667 0.112 3
NbO2F (mp-39025) 0.5163 0.124 3
V2OF5 (mp-775438) 0.5169 0.001 3
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: Zr_sv Cu_pv F
Final Energy/Atom
-5.8318 eV
Corrected Energy
-46.6541 eV
-46.6541 eV = -46.6541 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 30117
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper hexafluorozirconate - gamma

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)