material

Co27Se32
ID:

mp-684829
DOI:

10.17188/1284015

Material Details

Final Magnetic Moment
-0.014 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
-0.211 eV

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

Energy Above Hull / Atom
0.069 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
7.47 g/cm3

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

Decomposes To
CoSe2 + Co9Se8
Band Gap
0.006 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic
We have not yet calculated a detailed bandstructure for this material
  • 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) <1 1 1> <0 1 -1> 255.9
BaF2 (mp-1029) <1 1 0> <1 0 -1> 108.9
GaN (mp-804) <1 1 0> <0 1 0> 293.3
InAs (mp-20305) <1 1 0> <1 0 -1> 108.9
CdS (mp-672) <1 0 0> <1 1 -1> 171.4
Te2W (mp-22693) <0 0 1> <0 0 1> 195.8
YVO4 (mp-19133) <1 1 0> <0 1 -1> 127.9
Ag (mp-124) <1 1 0> <0 1 1> 148.1
LiNbO3 (mp-3731) <1 0 0> <0 1 1> 148.1
TeO2 (mp-2125) <1 0 0> <1 0 -1> 217.8
LiTaO3 (mp-3666) <1 0 0> <0 1 1> 148.1
MgO (mp-1265) <1 1 1> <0 1 -1> 127.9
TiO2 (mp-2657) <1 0 1> <1 -1 -1> 232.1
TiO2 (mp-2657) <1 1 0> <0 1 -1> 255.9
C (mp-66) <1 1 0> <1 0 -1> 108.9
Mg (mp-153) <1 1 0> <0 1 0> 293.3
Mg (mp-153) <1 0 0> <1 0 -1> 217.8
InP (mp-20351) <1 1 0> <0 1 1> 148.1
Ni (mp-23) <1 0 0> <0 1 1> 148.1
Ni (mp-23) <1 1 0> <0 0 1> 293.7
PbSe (mp-2201) <1 1 0> <1 0 -1> 108.9
BaTiO3 (mp-5986) <1 0 0> <0 1 -1> 255.9
SiC (mp-11714) <1 0 0> <0 1 -1> 127.9
Au (mp-81) <1 1 0> <0 1 1> 148.1
CdSe (mp-2691) <1 1 0> <1 0 -1> 108.9
WS2 (mp-224) <1 0 0> <1 0 0> 229.7
WS2 (mp-224) <1 1 0> <1 -1 -1> 232.1
ZrO2 (mp-2858) <0 1 0> <0 1 0> 195.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 1 1> 148.1
YAlO3 (mp-3792) <1 0 1> <0 1 0> 97.8
SiC (mp-8062) <1 1 0> <1 0 -1> 108.9
TiO2 (mp-390) <1 0 1> <0 1 0> 195.5
MgF2 (mp-1249) <1 0 0> <0 1 0> 293.3
MgF2 (mp-1249) <1 0 1> <1 1 0> 183.0
Cu (mp-30) <1 1 0> <1 -1 0> 109.6
GaSb (mp-1156) <1 1 0> <1 0 -1> 108.9
GaTe (mp-542812) <0 0 1> <1 -1 0> 219.3
ZnTe (mp-2176) <1 1 0> <1 0 -1> 108.9
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 293.3
Fe2O3 (mp-24972) <1 0 1> <0 1 0> 293.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca5Mn2(NiO6)2 (mvc-13112) 0.5027 0.091 4
Ca5Sc2(CoO6)2 (mvc-13126) 0.6005 0.038 4
Ca2CoRhO6 (mvc-13129) 0.5853 0.126 4
NaZrCuTe3 (mp-505173) 0.6087 0.000 4
NaZrCuSe3 (mp-505172) 0.6435 0.000 4
Te4Rh3 (mp-1025159) 0.3742 0.000 2
Ni3Se4 (mp-573) 0.3815 0.000 2
Co17Se20 (mp-685129) 0.0756 0.063 2
Co3Se4 (mp-11800) 0.3514 0.022 2
Fe7Se8 (mp-540702) 0.3576 0.151 2
Ni(RhSe2)2 (mp-4852) 0.3604 0.010 3
Cr2CoTe4 (mp-1025239) 0.3433 0.051 3
Co2NiSe4 (mp-1025190) 0.3525 0.009 3
Fe(NiSe2)2 (mp-1025359) 0.3719 0.055 3
Cr2FeTe4 (mp-1025380) 0.3997 0.077 3
Li10Fe3Co3(NiO8)2 (mp-774318) 0.7437 0.087 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

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Co Se
Final Energy/Atom
-5.3570 eV
Corrected Energy
-316.0656 eV
-316.0656 eV = -316.0656 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ordering of disordered crystal

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)