Tags: Hexakis(trichlorophosphato)-mue-tetrachlorostannatobis(dic lorophosphato)neodymium pentachlorostannate bis(trichlorooxophosphorus(V))

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
-1.714 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.

2.04 g/cm3

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

Decomposes To
Band Gap
3.008 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
P1 [2]
-P 1
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%)


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]
GdScO3 (mp-5690) <0 0 1> <0 0 1> 160.6
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
K3Fe2(PO4)3 (mp-649524) 4 0.6640
KVCdO4 (mp-578796) 4 0.8337
K3Fe5(PO4)6 (mp-579722) 4 0.8647
K2V3P4O17 (mp-578934) 4 0.7771
Al2P2O11F (mp-653569) 4 0.6543
U11O5 (mp-673671) 2 1.2634
Nb2O5 (mp-581967) 2 0.9505
Cr3O8 (mp-715561) 2 1.2499
V2O5 (mp-776882) 2 1.2652
Mo9O26 (mp-640818) 2 1.0643
Zr(WO4)2 (mp-579356) 3 0.7585
V3(PO4)4 (mp-32485) 3 0.8599
CaSi2O5 (mp-29755) 3 0.7584
Mo3P3O16 (mp-25669) 3 0.8199
K3(MoO3)10 (mp-698648) 3 0.7819
Ba6Ti2Nb10Si8O51 (mp-677246) 5 0.8642
FeH10N2Cl5O (mp-849987) 5 0.8051
Na13Zr7Si5P7O48 (mp-695390) 5 0.8220
Sb4S3N6(OF)12 (mp-1006611) 5 0.5839
NaCaFe3(PO4)4 (mp-851073) 5 0.8594
B (mp-632401) 1 1.8592
B (mp-541848) 1 1.9806
S (mp-655141) 1 2.0720
Si (mp-644693) 1 2.0723
Si (mp-676011) 1 1.9241
Na17Zr7Sc5Si6(PO6)12 (mp-693746) 6 0.9463
KAl2P2H8O12F (mp-698033) 6 0.9634
V3P2H12C3N2O15 (mp-735553) 6 0.9713
K4Li3Nb18P12(WO42)2 (mp-849406) 6 0.9362
Li3VCrP2(HO5)2 (mp-767626) 6 0.9185
SbTe7SXeCl(OF4)9 (mp-560359) 7 1.2377
Ba4Na2CaTi3Si4(SO13)2 (mp-561052) 7 1.1387
RuH18C6S3N3ClO3 (mp-706304) 7 1.1976
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.1227
Na5P3H48C4N(O9F)3 (mp-738718) 7 1.1914
NaCa3UH16C3SO25F (mp-707264) 8 1.8520
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.5142
FeP2H24C8S4NClO4 (mp-744839) 8 1.3999
CoP2H24C8S4NClO4 (mp-746679) 8 1.4256
GaCoPH18C9NCl2O3 (mp-605176) 8 1.4710
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
VASP PAW: Nd_3 Sn_d P Cl O
Final Energy/Atom
-4.3599 eV
Corrected Energy
-557.4819 eV
-557.4819 eV = -540.6269 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 200491

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)