material

Co(ReO4)2
ID:

mp-31516
DOI:

10.17188/1205720

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
AFM
Formation Energy / Atom
-2.071 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
4.74 g/cm3

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

Decomposes To
Stable
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
P3m1 [164]
Hall
-P 3 2"
Point Group
2/m
Crystal System
trigonal

Electronic Structure

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%)

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]
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.001 230.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.001 28.8
PbSe (mp-2201) <1 1 1> <0 0 1> 0.001 201.9
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.002 115.4
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.002 240.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.002 28.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.002 28.8
AlN (mp-661) <1 1 0> <1 1 1> 0.004 218.2
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.005 200.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.005 77.1
GaSb (mp-1156) <1 1 1> <0 0 1> 0.006 201.9
C (mp-48) <0 0 1> <0 0 1> 0.007 259.6
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.007 96.3
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.008 230.7
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.008 96.3
AlN (mp-661) <1 0 0> <1 1 1> 0.009 218.2
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.010 269.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.010 269.9
GaN (mp-804) <1 0 0> <1 0 1> 0.011 337.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.011 230.7
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.012 230.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.012 115.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.012 115.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.012 201.9
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.012 154.2
TePb (mp-19717) <1 1 0> <1 0 0> 0.013 308.4
Si (mp-149) <1 1 1> <1 0 0> 0.014 154.2
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.014 308.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.015 230.7
InSb (mp-20012) <1 0 0> <1 1 0> 0.019 133.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.023 86.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.023 115.4
InAs (mp-20305) <1 1 0> <1 0 0> 0.023 269.9
CdTe (mp-406) <1 0 0> <1 1 0> 0.023 133.6
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.025 269.9
SiC (mp-7631) <0 0 1> <0 0 1> 0.025 259.6
GaN (mp-804) <0 0 1> <0 0 1> 0.026 115.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.028 259.6
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.029 218.2
Ge (mp-32) <1 0 0> <0 0 1> 0.029 230.7
SiC (mp-11714) <1 0 1> <1 0 0> 0.030 231.3
C (mp-66) <1 1 0> <0 0 1> 0.031 144.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.031 269.9
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.032 267.1
Mg (mp-153) <0 0 1> <0 0 1> 0.033 115.4
BN (mp-984) <0 0 1> <0 0 1> 0.034 86.5
ZrO2 (mp-2858) <0 0 1> <1 1 1> 0.036 218.2
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.038 267.1
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.039 291.0
Te2W (mp-22693) <0 1 1> <1 0 1> 0.040 288.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
65 29 21 -1 0 0
29 65 21 1 0 0
21 21 15 0 0 0
-1 1 0 8 0 0
0 0 0 0 8 -1
0 0 0 0 -1 18
Compliance Tensor Sij (10-12Pa-1)
28.7 0.2 -40.3 2.8 0 0
0.2 28.7 -40.3 -2.8 0 0
-40.3 -40.3 177.5 0 0 0
2.8 -2.8 0 119.8 0 0
0 0 0 0 119.8 5.6
0 0 0 0 5.6 56.8
Shear Modulus GV
12 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
7 GPa
Bulk Modulus KR
13 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
4.79
Poisson's Ratio
0.32

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mn(ReO4)2 (mp-627380) 0.0993 0.000 3
Mn(ReO4)2 (mp-31907) 0.1436 0.001 3
Re2NiO8 (mp-32311) 0.1131 0.000 3
Zr(MoO4)2 (mp-510456) 0.0822 0.000 3
Zn(ReO4)2 (mp-10326) 0.0875 0.000 3
ZrP2(HO3)2 (mp-24030) 0.3683 0.000 4
ZnB2(CN)8 (mp-569303) 0.5750 0.434 4
ZrP2(HO3)2 (mp-643013) 0.4647 0.003 4
HgB2(CN)8 (mp-567699) 0.5778 0.511 4
KV2SbO8 (mp-19496) 0.5773 0.000 4
Cr3O8 (mp-557959) 0.5221 0.048 2
FeH4S2NO8 (mp-703668) 0.6299 0.000 5
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: Co Re_pv O
Final Energy/Atom
-7.8972 eV
Corrected Energy
-188.0056 eV
Uncorrected energy = -173.7376 eV Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV Composition-based energy adjustment (-1.638 eV/atom x 2.0 atoms) = -3.2760 eV Corrected energy = -188.0056 eV

Detailed input parameters and outputs for all calculations

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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)