material

Co3TeO8

ID:

mp-761512

DOI:

10.17188/1292039


Material Details

Final Magnetic Moment
11.001 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
-1.264 eV

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

Energy Above Hull / Atom
0.023 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
5.25 g/cm3

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

Decomposes To
Co3TeO8
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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
SiC (mp-11714) <1 0 0> <0 0 1> -0.341 282.2
Al2O3 (mp-1143) <1 0 0> <0 0 1> -0.315 254.0
AlN (mp-661) <1 0 0> <0 0 1> -0.233 254.0
C (mp-48) <1 0 1> <0 0 1> -0.224 197.5
BN (mp-984) <1 0 0> <0 0 1> -0.175 310.4
SiO2 (mp-6930) <1 0 1> <0 0 1> -0.149 141.1
GaN (mp-804) <1 0 1> <0 0 1> -0.127 310.4
ZnO (mp-2133) <1 1 1> <0 0 1> -0.123 225.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> -0.080 366.8
BN (mp-984) <1 0 1> <0 0 1> -0.052 197.5
TiO2 (mp-2657) <1 0 1> <0 0 1> -0.039 338.6
Cu (mp-30) <1 1 0> <0 0 1> -0.027 366.8
Ni (mp-23) <1 1 0> <0 0 1> -0.027 141.1
Ag (mp-124) <1 0 0> <0 0 1> -0.026 310.4
Mg (mp-153) <1 1 1> <0 0 1> -0.018 366.8
Ni (mp-23) <1 0 0> <0 0 1> -0.015 197.5
Au (mp-81) <1 0 0> <0 0 1> -0.011 310.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> -0.007 366.8
GdScO3 (mp-5690) <1 0 1> <0 0 1> -0.002 56.4
Al (mp-134) <1 0 0> <0 0 1> 0.000 310.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.000 197.5
Al (mp-134) <1 1 1> <0 0 1> 0.001 28.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.002 28.2
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.003 197.5
C (mp-48) <0 0 1> <0 0 1> 0.004 84.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.005 28.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.005 338.6
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 197.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.008 310.4
TeO2 (mp-2125) <0 1 1> <0 0 1> 0.010 225.7
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.011 225.7
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.012 197.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.012 112.9
C (mp-48) <1 0 0> <0 0 1> 0.013 310.4
Ni (mp-23) <1 1 1> <0 0 1> 0.015 84.7
TbScO3 (mp-31119) <1 0 1> <0 0 1> 0.016 56.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.016 249.0
CdS (mp-672) <0 0 1> <0 0 1> 0.022 197.5
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.033 338.6
Mg (mp-153) <0 0 1> <0 0 1> 0.037 112.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.039 366.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.039 84.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.043 254.0
DyScO3 (mp-31120) <1 0 1> <0 0 1> 0.046 56.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.047 254.0
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.053 249.0
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.054 146.5
NaCl (mp-22862) <1 1 0> <0 0 1> 0.054 225.7
TiO2 (mp-390) <1 0 0> <0 0 1> 0.059 112.9
Au (mp-81) <1 1 1> <0 0 1> 0.061 366.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
73 97 44 10 -0 -0
97 73 44 -10 0 -0
44 44 215 0 0 -0
10 -10 0 29 -0 0
-0 0 0 -0 29 10
-0 -0 -0 0 10 -12
Compliance Tensor Sij (10-12Pa-1)
-13.3 19.9 -1.3 11.6 0 0
19.9 -13.3 -1.3 -11.6 0 0
-1.3 -1.3 5.2 0 0 0
11.6 -11.6 0 26.6 0 0
0 0 0 0 26.6 23.1
0 0 0 0 23.1 -66.5
Shear Modulus GV
21 GPa
Bulk Modulus KV
81 GPa
Shear Modulus GR
-77 GPa
Bulk Modulus KR
77 GPa
Shear Modulus GVRH
-28 GPa
Bulk Modulus KVRH
79 GPa
Elastic Anisotropy
-6.32
Poisson's Ratio
0.70

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CaNiWO6 (mvc-14986) 0.4860 0.292 4
Mn3Ni3(TeO8)2 (mp-771860) 0.5860 0.050 4
Mn3Cr3(TeO8)2 (mp-772458) 0.5765 0.063 4
LiV3(OF3)2 (mp-766156) 0.5557 0.063 4
Mn3Fe3(SbO8)2 (mp-775891) 0.5767 0.083 4
VO2 (mvc-12126) 0.3106 0.159 2
VO2 (mvc-11624) 0.2884 0.163 2
FeO2 (mvc-11993) 0.2947 0.260 2
CoO2 (mvc-11583) 0.3151 0.061 2
VO2 (mp-714960) 0.3163 0.159 2
Mn3SnO8 (mp-850479) 0.2409 0.096 3
CrSbO4 (mp-868640) 0.2324 0.141 3
Co3SbO8 (mp-765847) 0.2327 0.087 3
Mn3TeO8 (mp-771740) 0.2493 0.069 3
Mn3SbO8 (mp-776354) 0.2295 0.096 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: Co Te O
Final Energy/Atom
-5.6569 eV
Corrected Energy
-79.1236 eV
-79.1236 eV = -67.8833 eV (uncorrected energy) - 5.6220 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

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)