Warnings: [?]
  1. Structure is highly unstable (calculated energy above hull > 100 meV).

Tags: Tetrakis(thiourea)nickel thiosulfate hydrate

Material Details

Final Magnetic Moment
0.028 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
-0.612 eV

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

Energy Above Hull / Atom
0.152 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.

1.41 g/cm3

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

Decomposes To
C + CS14 + H8S(NO2)2 + H4CN2O + Ni3S4 + H8S5N2
Band Gap
1.289 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
P212121 [19]
P 2ac 2ab
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


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]
GaN (mp-804) <1 0 1> <0 0 1> 115.0
TiO2 (mp-2657) <1 0 0> <0 1 0> 193.6
CdWO4 (mp-19387) <1 0 1> <0 0 1> 230.0
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
Na2Pd(NO3)4 (mp-560120) 4 0.2466
CuH10SO9 (mp-720417) 4 0.2745
H9C3N3O2 (mp-556151) 4 0.2581
H11C10NO8 (mp-560961) 4 0.2988
H4CN2O (mp-720526) 4 0.2761
BeF2 (mp-684652) 2 0.4639
CO2 (mp-995198) 2 0.4580
P4S5 (mp-690) 2 0.3700
P2S3 (mp-29014) 2 0.4630
H2O (mp-673658) 2 0.4618
H5BrO2 (mp-625578) 3 0.2042
H9BrO4 (mp-625614) 3 0.2931
H9BrO4 (mp-625632) 3 0.2659
Si2H2O3 (mp-627349) 3 0.2628
Si2H2O3 (mp-627314) 3 0.2489
PH9C(NO)4 (mp-555108) 5 0.2586
PH9C(NO)4 (mp-604964) 5 0.2227
P4H35C4(NO)16 (mp-695113) 5 0.2569
H6CN3ClO (mp-23909) 5 0.2568
H7CSN3O4 (mp-735063) 5 0.2429
C (mp-568028) 1 1.0462
C (mp-1008374) 1 1.0819
S (mp-655141) 1 0.8690
O2 (mp-560602) 1 0.8312
S (mp-608100) 1 0.7675
H8C2SeS2(BrN2)2 (mp-707239) 6 0.1845
ZnH16C4S4(N5O3)2 (mp-706601) 6 0.2363
TeH14C3S3(N3F2)2 (mp-849783) 6 0.2354
CuH8C4N8(ClO)2 (mp-696290) 6 0.2147
NiH18C4S6(N2O)4 (mp-744395) 6 0.2540
CuH9CSN4Cl3O (mp-706528) 7 0.3969
K4H4PtC6S2(NO6)2 (mp-698312) 7 0.3246
NaPH5C2SN3O4 (mp-696989) 7 0.3541
KPH5C2S2(NO)3 (mp-541083) 7 0.3904
PH6C2S2N(ClO2)2 (mp-555563) 7 0.3853
NaCa3UH16C3SO25F (mp-707264) 8 0.5933
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 0.8410
FeP2H24C8S4NClO4 (mp-744839) 8 0.9302
CoP2H24C8S4NClO4 (mp-746679) 8 0.8324
GaCoPH18C9NCl2O3 (mp-605176) 8 0.6245
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
Ni: 6.2 eV
Final Energy/Atom
-5.4938 eV
Corrected Energy
-936.8026 eV
-936.8026 eV = -900.9869 eV (uncorrected energy) - 27.1597 eV (MP Anion Correction) - 8.6560 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations

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  • 29274
User remarks:

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)