material

Cl2

ID:

mp-22848

DOI:

10.17188/1199013

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: High pressure experimental phase 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
Non-magnetic
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
1.63 g/cm3

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

Decomposes To
Cl2
Band Gap
2.543 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 ↑ ↓

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%)

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 5 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)
1244.3 105 -318.4 0 0 0
105 129.4 -102 0 0 0
-318.4 -102 311.1 0 0 0
0 0 0 227.2 0 0
0 0 0 0 2294.8 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
15.46
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HF (mp-632296) 0.5242 0.000 2
HBr (mp-32684) 0.5665 0.022 2
ClF (mp-29504) 0.7183 0.000 2
SN (mp-1078816) 0.7298 0.572 2
NO (mp-31000) 0.6126 0.447 2
F2 (mp-561203) 0.4848 0.000 1
F2 (mp-760482) 0.4171 0.000 1
S (mp-1064933) 0.6224 0.342 1
Cl2 (mp-1008394) 0.2906 0.000 1
O2 (mp-12957) 0.5583 0.000 1
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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cl
Final Energy/Atom
-1.8372 eV
Corrected Energy
-5.0154 eV
-5.0154 eV = -7.3487 eV (uncorrected energy) + 2.3333 eV (MP Gas Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 201699
  • 201697
  • 24653
  • 201696
  • 201698
  • 18154
Submitted by
User remarks:
  • High pressure experimental phase
  • Chlorine

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)