material

ZrCrF6

ID:

mp-555506

DOI:

10.17188/1268842


Material Details

Final Magnetic Moment
4.000 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-3.531 eV

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

Energy Above Hull / Atom
0.053 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
2.97 g/cm3

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

Decomposes To
ZrF4 + CrF2
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 35719 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]
ZrO2 (mp-2858) <1 1 0> <1 0 0> -2.144 276.7
ZnO (mp-2133) <1 1 1> <1 0 0> -1.233 276.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> -1.132 276.7
BaTiO3 (mp-5986) <0 0 1> <1 1 1> -0.745 239.7
GaN (mp-804) <1 1 1> <1 0 0> -0.438 276.7
YVO4 (mp-19133) <0 0 1> <1 0 0> -0.431 276.7
LiNbO3 (mp-3731) <1 0 0> <1 1 0> -0.404 293.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> -0.380 69.2
PbS (mp-21276) <1 0 0> <1 0 0> -0.241 69.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> -0.224 207.5
Ge (mp-32) <1 0 0> <1 0 0> -0.219 69.2
Ga2O3 (mp-886) <1 0 0> <1 1 0> -0.207 293.5
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> -0.169 69.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> -0.121 276.7
CeO2 (mp-20194) <1 0 0> <1 0 0> -0.106 276.7
Si (mp-149) <1 0 0> <1 0 0> -0.103 276.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> -0.102 138.4
InP (mp-20351) <1 0 0> <1 0 0> -0.091 69.2
Mg (mp-153) <1 1 1> <1 0 0> -0.081 276.7
ZrO2 (mp-2858) <0 0 1> <1 0 0> -0.047 138.4
TiO2 (mp-2657) <0 0 1> <1 0 0> -0.038 276.7
YAlO3 (mp-3792) <1 1 0> <1 0 0> -0.037 276.7
GaP (mp-2490) <1 0 0> <1 0 0> -0.027 276.7
LiAlO2 (mp-3427) <0 0 1> <1 0 0> -0.018 138.4
CaF2 (mp-2741) <1 0 0> <1 0 0> -0.015 276.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> -0.009 276.7
GaN (mp-804) <1 0 1> <1 0 0> -0.009 207.5
Au (mp-81) <1 0 0> <1 0 0> -0.005 69.2
Ga2O3 (mp-886) <1 1 0> <1 1 0> -0.003 293.5
Al (mp-134) <1 0 0> <1 0 0> -0.001 276.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> -0.000 276.7
Ag (mp-124) <1 0 0> <1 0 0> -0.000 69.2
Ag (mp-124) <1 1 0> <1 1 0> 0.000 97.8
Ag (mp-124) <1 1 1> <1 1 1> 0.000 119.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 119.8
Mg (mp-153) <1 0 1> <1 0 0> 0.008 207.5
Au (mp-81) <1 1 0> <1 1 0> 0.012 97.8
Au (mp-81) <1 1 1> <1 1 1> 0.017 119.8
Ni (mp-23) <1 1 0> <1 1 0> 0.020 293.5
Cu (mp-30) <1 1 0> <1 1 0> 0.022 293.5
C (mp-66) <1 1 0> <1 1 0> 0.080 195.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.087 293.5
InP (mp-20351) <1 1 0> <1 1 0> 0.212 97.8
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.391 97.8
Ge (mp-32) <1 1 0> <1 1 0> 0.509 97.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.559 97.8
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.569 119.8
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.639 293.5
InSb (mp-20012) <1 1 0> <1 1 0> 0.676 195.7
CdTe (mp-406) <1 1 0> <1 1 0> 0.711 195.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-321 272 272 0 0 0
272 -321 272 0 0 0
272 272 -321 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
0.4 2.1 2.1 0 0 0
2.1 0.4 2.1 0 0 0
2.1 2.1 0.4 0 0 0
0 0 0 209.5 0 0
0 0 0 0 209.5 0
0 0 0 0 0 209.5
Shear Modulus GV
-116 GPa
Bulk Modulus KV
74 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
74 GPa
Shear Modulus GVRH
-54 GPa
Bulk Modulus KVRH
74 GPa
Elastic Anisotropy
-77.02
Poisson's Ratio
0.98

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MgZrF6 (mp-1025460) 0.0442 0.000 3
ZrVF6 (mp-630519) 0.0081 0.000 3
HfVF6 (mp-557938) 0.0434 0.000 3
ZrCrF6 (mp-608307) 0.0030 0.053 3
ZrVF6 (mp-557686) 0.0090 0.000 3
CoAg3(CN)6 (mp-6573) 0.6512 0.236 4
ErCo(CN)6 (mp-6185) 0.7046 0.034 4
CdPd(CN)6 (mp-606650) 0.5675 0.368 4
FeAg3(CN)6 (mp-568663) 0.6835 0.307 4
TaF3 (mp-8338) 0.0726 0.498 2
CrO3 (mvc-11548) 0.0723 0.400 2
UO3 (mp-375) 0.0726 0.000 2
TiF3 (mp-555601) 0.0538 0.000 2
CrO3 (mvc-11943) 0.0723 0.400 2
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
Cr: 3.7 eV
Pseudopotentials
VASP PAW: Zr_sv Cr_pv F
Final Energy/Atom
-6.6196 eV
Corrected Energy
-54.9701 eV
-54.9701 eV = -52.9571 eV (uncorrected energy) - 2.0130 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35719
Submitted by
User remarks:
  • Chromium(II) hexafluorozirconate - HT

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)