Tags: Heptacadmium heptatellurium(IV) 17-oxyoctachloride

Material Details

Final Magnetic Moment
0.002 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
-1.526 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.

5.16 g/cm3

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

Decomposes To
Band Gap
3.427 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
Pca21 [29]
P 2c 2ac
Point Group
Crystal System
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%)

X-Ray Absorption Spectra


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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]
AlN (mp-661) <1 0 0> <0 0 1> 201.6
CdS (mp-672) <1 0 0> <0 0 1> 201.6
CdS (mp-672) <1 1 0> <0 0 1> 100.8
WSe2 (mp-1821) <1 0 0> <0 0 1> 100.8
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
CaCuBi2O7 (mvc-6330) 4 0.8087
AlSn(WO4)2 (mvc-689) 4 0.9030
UTe2PbO8 (mp-555259) 4 0.8708
As4Pb8Cl6O11 (mp-653995) 4 0.7834
SmCu(WO4)2 (mp-1012835) 4 0.8981
SbO2 (mvc-5331) 2 1.0296
As8S9 (mp-673654) 2 1.0673
Bi2O3 (mp-674644) 2 1.0273
As24S25 (mp-684856) 2 1.0410
Yb5S9 (mp-685109) 2 1.0555
BiTeO4 (mp-675724) 3 0.8288
RbAg4I5 (mp-676391) 3 0.7594
V2Hg2O7 (mp-540566) 3 0.8355
LiMnF3 (mp-763030) 3 0.8029
Li2Mn2F7 (mp-764794) 3 0.7560
YTi3Se2ClO8 (mvc-1471) 5 0.8486
Rb3Bi7Pb3(IO)10 (mp-673703) 5 0.9544
CsVZn(PO3)6 (mp-743810) 5 0.9643
Yb2Ca3Zr3Ti8O28 (mp-676491) 5 0.9089
Ca2CuTe4(ClO5)2 (mp-558663) 5 0.8507
B (mp-632401) 1 1.4409
B (mp-541848) 1 1.3525
S (mp-655141) 1 1.5705
Si (mp-676011) 1 1.4297
S (mp-608100) 1 1.3831
AgH8C4S3(OF)3 (mp-605808) 6 1.0488
Te2As2SI6(OF6)2 (mp-706456) 6 1.0516
KH6C2S2NO4 (mp-24179) 6 1.0896
AsP3H18C6(SO)6 (mp-553984) 6 1.0954
KNaZr2Be(PO4)4 (mp-684950) 6 0.9963
RuH12C4S2N2Cl2O5 (mp-698381) 7 1.1959
RuH24C7S3NCl3O4 (mp-738597) 7 1.1856
CsCu3As8H24C8(IO2)4 (mp-605196) 7 0.9301
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.1904
PH6C2S2N(ClO2)2 (mp-555563) 7 1.1610
NaCa3UH16C3SO25F (mp-707264) 8 1.5922
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.7025
FeP2H24C8S4NClO4 (mp-744839) 8 1.2742
CoP2H24C8S4NClO4 (mp-746679) 8 1.2053
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4725
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
-4.3569 eV
Corrected Energy
-727.4272 eV
-727.4272 eV = -679.6714 eV (uncorrected energy) - 47.7557 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 171335

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)