material

CoTeO4

ID:

mp-771247

DOI:

10.17188/1300395


Material Details

Final Magnetic Moment
3.000 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
-1.390 eV

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

Energy Above Hull / Atom
0.020 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
5.07 g/cm3

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

Decomposes To
Co3TeO6 + TeO3
Band Gap
0.725 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
P2/m [10]
Hall
-P 2y
Point Group
2/m
Crystal System
monoclinic

Band Structure

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

sign indicates spin ↑ ↓

  • 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-8062) <1 0 0> <0 0 1> 0.003 96.4
LiTaO3 (mp-3666) <1 0 0> <0 0 1> 0.003 144.5
WSe2 (mp-1821) <1 0 1> <0 0 1> 0.004 257.0
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.005 159.2
LaF3 (mp-905) <1 0 1> <0 1 0> 0.005 212.2
C (mp-66) <1 1 0> <1 0 1> 0.006 54.4
Te2W (mp-22693) <0 1 0> <0 0 1> 0.009 160.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.010 240.9
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.010 54.4
SiC (mp-11714) <1 0 1> <1 0 -1> 0.012 130.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.012 135.4
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.013 106.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.013 106.1
InAs (mp-20305) <1 1 0> <1 0 1> 0.014 54.4
CdWO4 (mp-19387) <0 1 1> <1 0 -1> 0.016 243.0
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.018 159.2
BaTiO3 (mp-5986) <1 1 0> <0 1 1> 0.018 217.1
SiO2 (mp-6930) <1 1 1> <1 0 -1> 0.020 261.7
CdSe (mp-2691) <1 1 0> <1 0 1> 0.021 54.4
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.022 96.4
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.024 128.5
Ga2O3 (mp-886) <1 0 1> <1 0 -1> 0.030 93.5
ZrO2 (mp-2858) <1 1 1> <1 1 1> 0.030 152.0
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.032 220.1
CdS (mp-672) <1 0 0> <0 0 1> 0.032 144.5
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.033 80.3
GaSb (mp-1156) <1 1 0> <1 0 1> 0.034 54.4
SiC (mp-11714) <1 0 0> <0 0 1> 0.034 32.1
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.034 208.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.034 48.2
GaSe (mp-1943) <1 0 1> <0 1 1> 0.036 279.1
C (mp-48) <1 0 0> <0 1 1> 0.040 155.1
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.040 56.1
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.045 136.0
ZnSe (mp-1190) <1 1 1> <0 1 0> 0.045 344.9
GaN (mp-804) <1 0 1> <0 0 1> 0.046 112.4
Ga2O3 (mp-886) <1 1 -1> <0 1 1> 0.046 248.1
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.046 136.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 1> 0.047 136.0
GaSe (mp-1943) <0 0 1> <0 1 1> 0.047 217.1
GaTe (mp-542812) <0 0 1> <0 0 1> 0.047 305.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.049 112.4
ZnO (mp-2133) <1 0 0> <0 1 1> 0.050 124.1
PbSe (mp-2201) <1 0 0> <0 0 1> 0.050 192.7
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.051 159.2
Fe2O3 (mp-24972) <1 0 0> <0 0 1> 0.053 144.5
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.054 94.4
PbSe (mp-2201) <1 1 0> <1 0 1> 0.055 54.4
BN (mp-984) <0 0 1> <0 1 1> 0.056 93.0
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.060 208.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
135 54 19 0 42 0
54 269 15 0 18 0
19 15 13 0 6 0
0 0 0 14 0 25
42 18 6 0 18 0
0 0 0 25 0 66
Compliance Tensor Sij (10-12Pa-1)
27.7 -1 -9.7 0 -60.3 0
-1 4.1 -2.7 0 -1.1 0
-9.7 -2.7 94.8 0 -7.4 0
0 0 0 189 0 -70.8
-60.3 -1.1 -7.4 0 200.5 0
0 0 0 -70.8 0 41.8
Shear Modulus GV
42 GPa
Bulk Modulus KV
66 GPa
Shear Modulus GR
8 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
26.24
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
110
U Values
Co: 3.32 eV
Pseudopotentials
VASP PAW: Co Te O
Final Energy/Atom
-5.6085 eV
Corrected Energy
-38.3342 eV
-38.3342 eV = -33.6510 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:
  • supplementary compounds from MIT matgen database

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)