material

CoReO4

ID:

mp-31596

DOI:

10.17188/1205775


Tags: High pressure experimental phase Cobalt(III) rhenium(V) oxide

Material Details

Final Magnetic Moment
2.878 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
-1.796 eV

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

Energy Above Hull / Atom
0.084 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
7.77 g/cm3

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

Decomposes To
CoO + ReO3
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
Cmmm [65]
Hall
-C 2 2
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

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]
MoSe2 (mp-1634) <1 1 0> <0 1 0> 0.002 267.3
Ge (mp-32) <1 0 0> <1 1 0> 0.005 165.8
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.010 159.8
GaAs (mp-2534) <1 0 0> <1 1 0> 0.011 165.8
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.017 152.8
SiO2 (mp-6930) <1 1 0> <1 0 0> 0.026 239.7
ZnSe (mp-1190) <1 0 0> <1 1 0> 0.027 165.8
LiGaO2 (mp-5854) <0 0 1> <0 1 0> 0.035 305.5
DyScO3 (mp-31120) <1 0 0> <0 1 0> 0.039 229.1
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.039 138.2
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.040 199.9
MoSe2 (mp-1634) <1 1 1> <0 1 0> 0.046 267.3
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.050 183.2
TbScO3 (mp-31119) <1 0 0> <0 1 0> 0.060 229.1
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.061 55.3
CdWO4 (mp-19387) <1 0 0> <0 1 0> 0.065 248.2
TePb (mp-19717) <1 1 0> <0 0 1> 0.082 183.2
MoSe2 (mp-1634) <1 0 1> <0 1 0> 0.083 210.0
CdWO4 (mp-19387) <1 0 1> <1 1 0> 0.086 221.1
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.086 279.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.088 159.8
KCl (mp-23193) <1 0 0> <0 1 0> 0.101 286.4
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.103 55.3
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.104 190.9
C (mp-66) <1 1 0> <1 0 0> 0.109 179.8
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.114 107.0
TiO2 (mp-390) <1 0 1> <1 1 1> 0.114 160.5
MgO (mp-1265) <1 1 1> <0 1 0> 0.124 248.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.131 159.8
YAlO3 (mp-3792) <1 1 1> <0 1 1> 0.131 248.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.132 219.7
ZnTe (mp-2176) <1 1 1> <0 1 1> 0.132 198.5
Bi2Se3 (mp-541837) <0 0 1> <1 0 1> 0.134 149.9
InAs (mp-20305) <1 1 1> <0 1 1> 0.135 198.5
ZnO (mp-2133) <1 1 1> <1 0 0> 0.138 159.8
ZnO (mp-2133) <1 1 0> <0 1 0> 0.140 152.8
CdS (mp-672) <1 0 1> <1 1 0> 0.149 193.4
Al (mp-134) <1 1 1> <0 1 1> 0.154 198.5
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.157 152.8
CdS (mp-672) <1 1 0> <1 0 1> 0.161 50.0
GaN (mp-804) <1 0 1> <1 1 0> 0.162 193.4
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.165 133.7
TiO2 (mp-390) <1 0 0> <1 1 0> 0.165 110.5
SiC (mp-8062) <1 1 0> <0 1 0> 0.169 190.9
GdScO3 (mp-5690) <1 0 0> <0 1 0> 0.171 229.1
CdSe (mp-2691) <1 1 1> <0 1 1> 0.174 198.5
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.176 114.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.177 179.8
Cu (mp-30) <1 1 0> <1 0 1> 0.181 149.9
C (mp-66) <1 1 1> <0 1 0> 0.182 152.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
356 65 123 0 0 0
65 251 108 0 0 0
123 108 283 0 0 0
0 0 0 68 0 0
0 0 0 0 104 0
0 0 0 0 0 42
Compliance Tensor Sij (10-12Pa-1)
3.3 -0.3 -1.3 0 0 0
-0.3 4.8 -1.7 0 0 0
-1.3 -1.7 4.8 0 0 0
0 0 0 14.8 0 0
0 0 0 0 9.6 0
0 0 0 0 0 23.9
Shear Modulus GV
82 GPa
Bulk Modulus KV
165 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
161 GPa
Shear Modulus GVRH
77 GPa
Bulk Modulus KVRH
163 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCaAlF6 (mp-6134) 0.4742 0.000 4
LiCaCoF6 (mp-555529) 0.4690 0.041 4
SrLiNiF6 (mp-559663) 0.4738 0.000 4
Ta2CrNO5 (mp-849504) 0.4392 0.062 4
Ta2CrNO5 (mp-782717) 0.4636 0.065 4
PuCl2 (mp-867358) 0.2665 0.000 2
PuI2 (mp-867500) 0.2613 0.000 2
PuBr2 (mp-861727) 0.2608 0.000 2
NbO2 (mp-2533) 0.2226 0.032 2
TaO2 (mp-20994) 0.2265 0.071 2
TaTiO4 (mp-760439) 0.3651 0.004 3
Ta2TiO6 (mp-753676) 0.3752 0.022 3
Li2CrF6 (mp-555112) 0.3674 0.000 3
Li2VF6 (mp-767932) 0.3636 0.000 3
LiFeF4 (mp-776881) 0.3702 0.006 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+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: O Co Re_pv
Final Energy/Atom
-7.5648 eV
Corrected Energy
-50.0718 eV
-50.0718 eV = -45.3887 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction) - 1.8740 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • High pressure experimental phase
  • Cobalt(III) rhenium(V) oxide

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)