Warnings: [?]
  1. Volume change > 20.0%

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
-1.289 eV

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

Energy Above Hull / Atom
0.201 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.

3.16 g/cm3

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

Decomposes To
Ca2SnS4 + SnS2
Band Gap
1.220 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
C2/c [15]
-C 2yc
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%)


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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
CaNi(GeO3)2 (mvc-8333) 4 0.3148
CaMn(GeO3)2 (mvc-8897) 4 0.2992
CaV(GeO3)2 (mvc-8386) 4 0.3077
CaFe(GeO3)2 (mvc-8866) 4 0.2836
Ca3Mn2(GaO5)2 (mvc-12044) 4 0.3139
B9C (mp-633538) 2 0.4406
Ti9O10 (mp-32813) 2 0.5307
Tb8O13 (mp-684966) 2 0.5466
ZrSe (mp-684965) 2 0.4945
Yb5S9 (mp-685109) 2 0.4621
CaSnS3 (mp-867047) 3 0.2494
Lu10Ti6O27 (mp-35618) 3 0.3362
Pr4Ga2O9 (mp-15577) 3 0.3036
Rb8Fe2O7 (mp-770320) 3 0.3070
K8Al2O7 (mp-778430) 3 0.3452
Sr2AlCu2SnO7 (mvc-300) 5 0.3524
Sr2AlCu2SbO7 (mvc-294) 5 0.3699
Sr2AlCu2BiO7 (mvc-306) 5 0.3391
Y4AlSiNO8 (mp-1020714) 5 0.3591
SrPrGaCuO5 (mp-691074) 5 0.3036
B (mp-632401) 1 0.8349
B (mp-22046) 1 1.0312
B (mp-541848) 1 0.8901
Si (mp-644693) 1 0.9756
Si (mp-676011) 1 0.7771
Yb6Ba6Al13Si11N29O13 (mp-720249) 6 0.4518
Ca10Ti8NbAl(SiO5)10 (mp-693409) 6 0.4546
Ca10Ta3Ti4Al3(SiO5)10 (mp-534838) 6 0.4573
Ca5TaTi3Al(SiO5)5 (mp-720394) 6 0.4539
ZrCuH8C2NCl6 (mp-569292) 6 0.3999
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 0.5968
SbTe6H12C4N(OF5)6 (mp-709549) 7 0.6852
RuH24C7S3NCl3O4 (mp-738597) 7 0.6744
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.5188
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.4334
NaCa3UH16C3SO25F (mp-707264) 8 1.0854
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 0.9679
FeP2H24C8S4NClO4 (mp-744839) 8 0.9037
CoP2H24C8S4NClO4 (mp-746679) 8 0.7998
GaCoPH18C9NCl2O3 (mp-605176) 8 0.9490
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: Ca_sv Sn_d S
Final Energy/Atom
-4.5696 eV
Corrected Energy
-596.1183 eV
-596.1183 eV = -548.3492 eV (uncorrected energy) - 47.7691 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Structure Prediction

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)