material

K3CrO8

ID:

mp-18876

DOI:

10.17188/1193580


Tags: Tripotassium diperoxotetraoxochromate(V) Tripotassium tetraperoxochromate(V) Tripotassium tetra(peroxo)chromate(V) Potassium tetraperoxochromate(V)

Material Details

Final Magnetic Moment
0.997 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
-1.131 eV

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

Energy Above Hull / Atom
0.324 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
2.71 g/cm3

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

Decomposes To
K2CrO4 + KO2 + O2
Band Gap
1.847 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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 9356 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA [Å2]
AlN (mp-661) <0 0 1> <1 0 0> 213.5
AlN (mp-661) <1 0 0> <1 1 1> 265.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 232.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 213.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 232.5
BaF2 (mp-1029) <1 1 1> <1 0 0> 213.5
DyScO3 (mp-31120) <1 0 0> <1 1 0> 226.4
DyScO3 (mp-31120) <1 0 1> <1 1 0> 226.4
GaN (mp-804) <1 0 0> <1 1 0> 150.9
KCl (mp-23193) <1 1 1> <1 0 0> 213.5
DyScO3 (mp-31120) <0 1 0> <1 0 0> 213.5
DyScO3 (mp-31120) <1 1 0> <1 1 0> 301.9
Te2W (mp-22693) <0 1 1> <0 0 1> 232.5
Te2W (mp-22693) <1 0 0> <1 1 0> 301.9
YVO4 (mp-19133) <0 0 1> <1 0 1> 212.4
InAs (mp-20305) <1 0 0> <0 0 1> 186.0
KTaO3 (mp-3614) <1 0 0> <1 1 0> 226.4
KTaO3 (mp-3614) <1 1 0> <1 0 0> 266.8
KTaO3 (mp-3614) <1 1 1> <0 0 1> 139.5
CdS (mp-672) <1 0 0> <0 0 1> 139.5
CdS (mp-672) <1 0 1> <1 1 0> 226.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 232.5
Ag (mp-124) <1 0 0> <0 0 1> 232.5
Te2W (mp-22693) <0 0 1> <1 0 0> 266.8
Te2W (mp-22693) <0 1 0> <1 0 1> 212.4
TePb (mp-19717) <1 1 1> <1 0 0> 213.5
Ag (mp-124) <1 1 1> <1 0 0> 213.5
BN (mp-984) <0 0 1> <1 0 0> 213.5
BN (mp-984) <1 0 0> <1 0 0> 160.1
BN (mp-984) <1 1 0> <1 0 0> 266.8
BN (mp-984) <1 1 1> <1 1 0> 301.9
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 213.5
LiNbO3 (mp-3731) <1 1 0> <1 1 1> 265.9
Al (mp-134) <1 0 0> <1 0 1> 212.4
Al (mp-134) <1 1 0> <1 0 0> 266.8
CdTe (mp-406) <1 1 0> <1 0 0> 320.2
Al (mp-134) <1 1 1> <0 0 1> 139.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 301.9
CdTe (mp-406) <1 0 0> <0 0 1> 46.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 213.5
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 213.5
CdTe (mp-406) <1 1 1> <0 0 1> 232.5
TeO2 (mp-2125) <0 1 0> <1 0 0> 213.5
TiO2 (mp-2657) <0 0 1> <1 0 1> 212.4
TiO2 (mp-2657) <1 0 0> <1 1 0> 150.9
MgO (mp-1265) <1 0 0> <0 0 1> 93.0
MgO (mp-1265) <1 1 1> <1 0 0> 213.5
C (mp-66) <1 0 0> <0 0 1> 232.5
GdScO3 (mp-5690) <0 1 0> <1 0 0> 213.5
GdScO3 (mp-5690) <1 0 1> <1 1 0> 226.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
78 14 20 0 0 0
14 78 20 0 0 0
20 20 48 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
14.5 -1.1 -5.7 -0.0 -0.0 -0.0
-1.1 14.5 -5.7 0.0 0.0 -0.0
-5.7 -5.7 25.7 0.0 -0.0 0.0
-0.0 0.0 0.0 67.2 -0.0 -0.0
-0.0 0.0 -0.0 -0.0 67.2 0.0
-0.0 -0.0 0.0 -0.0 0.0 54.4
Shear Modulus GV
20 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
18 GPa
Bulk Modulus KR
34 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
34 GPa
Elastic Anisotropy
0.49
Poisson's Ratio
0.27

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.08922 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.08922 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.91445
Piezoelectric Modulus ‖eijmax
0.91445 C/m2
Crystallographic Direction vmax
0.00000
-0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.96 0.00 0.00
0.00 2.96 -0.00
0.00 -0.00 2.73
Dielectric Tensor εij (total)
6.88 0.00 0.00
0.00 6.88 0.00
0.00 0.00 22.73
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.88
Polycrystalline dielectric constant εpoly
(total)
12.16
Refractive Index n
1.70
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb3NbO8 (mp-9808) 0.0985 0.000 3
K3TaO8 (mp-4690) 0.1693 0.011 3
Rb3TaO8 (mp-5461) 0.0710 0.000 3
K3NbO8 (mp-14175) 0.1944 0.000 3
Cs3TaO8 (mp-561942) 0.1637 0.003 3
USe3 (mp-909149) 0.7387 0.018 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: K_sv Cr_pv O
Final Energy/Atom
-5.2467 eV
Corrected Energy
-66.2470 eV
Uncorrected energy = -62.9600 eV Composition-based energy adjustment (-0.161 eV/atom x 8.0 atoms) = -1.2880 eV Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV Corrected energy = -66.2470 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 9356
  • 280253
  • 23536
  • 30404
  • 9676
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User remarks:
  • Tripotassium diperoxotetraoxochromate(V)

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)