material

Cl2

ID:

mp-22848

DOI:

10.17188/1199013

Warnings: [?]
  1. Volume change > 20.0%

Tags: Chlorine

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
Unknown
Formation Energy / Atom
0.000 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
1.69 g/cm3

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

Decomposes To
Stable
Band Gap
2.542 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
Cmce [64]
Hall
-C 2bc 2
Point Group
mmm
Crystal System
orthorhombic

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%)

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]
GaSe (mp-1943) <0 0 1> <1 0 0> 0.000 240.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.000 235.0
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.000 255.7
GaTe (mp-542812) <1 0 0> <1 0 0> 0.001 180.5
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.001 143.0
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.001 51.1
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.001 143.0
GaTe (mp-542812) <0 0 1> <1 0 0> 0.001 300.9
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.001 335.7
C (mp-48) <1 0 0> <0 0 1> 0.001 134.3
BN (mp-984) <1 0 0> <0 0 1> 0.002 235.0
WS2 (mp-224) <0 0 1> <1 0 0> 0.002 240.7
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.002 240.7
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.002 268.6
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.002 201.4
Si (mp-149) <1 1 0> <0 1 1> 0.002 255.7
GaN (mp-804) <0 0 1> <1 0 0> 0.002 240.7
GaP (mp-2490) <1 1 0> <0 1 1> 0.003 255.7
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.003 255.7
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.003 235.0
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.003 300.9
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.004 255.7
ZnO (mp-2133) <0 0 1> <0 0 1> 0.004 167.9
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.004 335.7
Ni (mp-23) <1 1 1> <1 1 0> 0.004 214.5
LaF3 (mp-905) <0 0 1> <1 0 0> 0.004 180.5
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.004 300.9
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.005 255.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.005 300.9
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.006 143.0
WS2 (mp-224) <1 1 1> <1 0 0> 0.006 240.7
Mg (mp-153) <1 1 1> <0 0 1> 0.006 268.6
Al2O3 (mp-1143) <1 1 0> <1 1 0> 0.006 214.5
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.007 143.0
WS2 (mp-224) <1 0 0> <1 0 1> 0.007 137.8
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.007 255.7
SiC (mp-7631) <1 0 1> <0 1 0> 0.007 193.0
Te2W (mp-22693) <0 1 0> <0 0 1> 0.007 268.6
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.007 60.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.008 201.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.008 134.3
TiO2 (mp-2657) <0 0 1> <0 1 1> 0.008 153.4
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.008 100.7
AlN (mp-661) <0 0 1> <0 0 1> 0.008 335.7
InSb (mp-20012) <1 0 0> <0 0 1> 0.008 134.3
CdTe (mp-406) <1 1 0> <0 1 1> 0.008 306.9
SiO2 (mp-6930) <0 0 1> <1 1 0> 0.008 214.5
AlN (mp-661) <1 1 1> <1 1 1> 0.008 315.9
Te2W (mp-22693) <0 1 1> <1 1 0> 0.008 285.9
C (mp-48) <1 0 1> <0 0 1> 0.008 235.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
1 -0 1 0 0 0
-0 10 3 0 0 0
1 3 6 0 0 0
0 0 0 4 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
1342.8 117.9 -365.7 0 0 0
117.9 128.3 -100.7 0 0 0
-365.7 -100.7 314 0 0 0
0 0 0 229 0 0
0 0 0 0 2575.8 0
0 0 0 0 0 4816.4
Shear Modulus GV
2 GPa
Bulk Modulus KV
3 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
2 GPa
Elastic Anisotropy
16.41
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Cl
Final Energy/Atom
-1.8366 eV
Corrected Energy
-5.0154 eV
-5.0154 eV = -7.3462 eV (uncorrected energy) + 2.3308 eV (MP Gas Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201696

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)