material

CoBr2

ID:

mp-30033

DOI:

10.17188/1204465

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.

Tags: Cobalt bromide

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
Unknown
Formation Energy / Atom
-0.290 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
4.35 g/cm3

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

Decomposes To
Stable
Band Gap
0.063 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
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 ↑ ↓

  • 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]
Al (mp-134) <1 1 1> <0 0 1> 0.000 84.7
Ge (mp-32) <1 1 1> <0 0 1> 0.000 229.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.001 157.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.003 84.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.004 48.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.004 229.9
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.004 231.6
C (mp-48) <1 1 0> <1 0 0> 0.004 232.3
SiC (mp-11714) <1 0 0> <1 0 0> 0.005 284.0
SiC (mp-11714) <1 1 0> <1 1 0> 0.005 268.3
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.006 285.1
Ge (mp-32) <1 0 0> <1 0 0> 0.006 232.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.006 232.3
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.007 139.0
LaF3 (mp-905) <1 0 1> <1 0 0> 0.007 284.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.008 228.1
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.008 157.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.008 178.9
Ag (mp-124) <1 1 0> <1 1 0> 0.009 268.3
InSb (mp-20012) <1 1 1> <0 0 1> 0.009 229.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.010 309.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.010 232.3
Ag (mp-124) <1 0 0> <1 0 1> 0.011 228.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.012 139.0
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.012 229.9
SiC (mp-11714) <1 0 1> <1 0 0> 0.012 361.4
Ni (mp-23) <1 1 1> <0 0 1> 0.013 84.7
CdTe (mp-406) <1 1 1> <0 0 1> 0.014 229.9
Cu (mp-30) <1 1 0> <1 1 0> 0.014 223.6
Au (mp-81) <1 0 0> <1 0 1> 0.015 228.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.016 232.3
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.016 229.9
InP (mp-20351) <1 0 0> <1 1 1> 0.017 324.3
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.017 228.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.018 154.9
Te2Mo (mp-602) <1 0 0> <1 1 1> 0.019 277.9
GaN (mp-804) <1 1 0> <1 0 0> 0.019 232.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.019 193.6
Cu (mp-30) <1 1 1> <0 0 1> 0.020 157.3
Au (mp-81) <1 1 1> <1 0 0> 0.021 335.6
Ni (mp-23) <1 1 0> <1 0 0> 0.021 284.0
Fe2O3 (mp-24972) <1 0 0> <1 0 0> 0.023 284.0
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.023 199.6
Au (mp-81) <1 1 0> <1 1 0> 0.023 268.3
CdS (mp-672) <1 1 1> <1 0 1> 0.027 256.6
C (mp-66) <1 1 0> <1 0 1> 0.027 256.6
InAs (mp-20305) <1 1 0> <1 1 1> 0.029 324.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.029 108.9
BN (mp-984) <1 1 1> <0 0 1> 0.029 205.7
Te2W (mp-22693) <0 1 1> <1 0 0> 0.030 232.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 22 3 0 0 0
22 48 3 -0 -0 0
3 3 4 0 0 0
0 -0 0 0 0 -0
0 -0 0 0 0 0
0 0 0 -0 0 13
Compliance Tensor Sij (10-12Pa-1)
28.3 -13.4 -8.8 -87.6 0 0
-13.4 28.3 -8.8 87.6 0 0
-8.8 -8.8 245.2 0 0 0
-87.6 87.6 0 4632.3 0 0
0 0 0 0 4632.3 -175.1
0 0 0 0 -175.1 83.3
Shear Modulus GV
8 GPa
Bulk Modulus KV
17 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
4 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
11 GPa
Elastic Anisotropy
72.50
Poisson's Ratio
0.33

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Co Br
Final Energy/Atom
-3.7457 eV
Corrected Energy
-11.2370 eV
-11.2370 eV = -11.2370 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 52364

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)