Warnings: [?]
  1. Large change in b lattice parameter during relaxation.
  2. Large change in volume during relaxation.
  3. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: mue-chlorocarbyne-di-mue-chloro-bis(dichlorotungsten) chloride

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
Formation Energy / Atom
-1.097 eV

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

Energy Above Hull / Atom
0.105 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.

3.15 g/cm3

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

Decomposes To
C + W6CCl18 + WCl6
Band Gap
1.297 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
Pbca [61]
-P 2ac 2ab
Point Group
Crystal System

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


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.


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]
MgF2 (mp-1249) <1 1 0> <0 0 1> 164.5
SiC (mp-8062) <1 1 0> <0 0 1> 164.5
Up to 50 entries displayed.
minimal coincident interface area.


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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
TiSCl6O (mp-560517) 4 0.3938
TiSCl6O (mp-554370) 4 0.3795
KBe(H2N)3 (mp-24355) 4 0.4760
ZrSCl6O (mp-554265) 4 0.4391
Rb2MoSeO6 (mp-566524) 4 0.4751
ClF3 (mp-619575) 2 0.5365
HN (mp-684592) 2 0.5543
SeO2 (mp-638005) 2 0.4856
K2S5 (mp-672372) 2 0.5252
SeO2 (mp-726) 2 0.5179
BiOF3 (mp-753455) 3 0.4812
Gd(IO3)3 (mp-510661) 3 0.4704
Nd(IO3)3 (mp-558346) 3 0.4695
Yb(IO3)3 (mp-558464) 3 0.4648
Ce(IO3)3 (mp-510464) 3 0.4789
NaSbCO2F3 (mp-554716) 5 0.5004
Rb2Mo2H4C4O15 (mp-566045) 5 0.5503
KSbN(OF)3 (mp-556904) 5 0.5755
NaSbCO2F3 (mp-554239) 5 0.4860
SmMnSe2ClO6 (mp-565886) 5 0.5216
S (mp-655141) 1 0.7658
Ga (mp-567540) 1 0.9571
O2 (mp-560602) 1 0.8610
Si (mp-676011) 1 1.0338
S (mp-608100) 1 0.8364
NaH6CN2ClO2 (mp-977569) 6 0.6051
MgH20C4Br2(N4O3)2 (mp-703426) 6 0.6407
CdH16C4S4(N4Cl)2 (mp-699261) 6 0.6019
CuH4C2NCl3O (mp-698396) 6 0.5184
As3H9RhC3(BrO)3 (mp-605173) 6 0.6289
KV2H2C8N2(OF)5 (mp-743936) 7 0.6320
NaAgH16C4S4(NO5)2 (mp-605018) 7 0.7150
AsC4S4N4Cl2O2F5 (mp-555067) 7 0.6530
RuH12C4S2N2Cl2O5 (mp-698381) 7 0.6366
Mo3H8C4SN2Cl6O7 (mp-744073) 7 0.6662
NaCa3UH16C3SO25F (mp-707264) 8 1.0807
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.0506
FeP2H24C8S4NClO4 (mp-744839) 8 1.1569
CoP2H24C8S4NClO4 (mp-746679) 8 1.0643
GaCoPH18C9NCl2O3 (mp-605176) 8 0.8950
Scroll to show top 5 similar elemental, binary, ternary, quaternary, etc. structures.

Calculation Summary

Structure Optimization

Run Type
Energy Cutoff
520 eV
# of K-points
U Values
Final Energy/Atom
-5.2040 eV
Corrected Energy
-457.9523 eV
-457.9523 eV = -457.9523 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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  • 412384

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)