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
-2.881 eV

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

Energy Above Hull / Atom
0.131 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.

4.88 g/cm3

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

Decomposes To
Y2Si2O7 + SnO + SiO2
Band Gap
2.428 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
Ia3d [230]
-I 4bd 2c 3
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]
TePb (mp-19717) <1 0 0> <1 0 0> 169.5
Cu (mp-30) <1 0 0> <1 0 0> 169.5
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
Li3Mn2(PO4)3 (mp-863912) 4 0.0468
Li3Cr2(PO4)3 (mp-540385) 4 0.0431
Li3Ti2(PO4)3 (mp-757914) 4 0.0500
Li3V2(PO4)3 (mp-761336) 4 0.0319
Li3Fe2(PO4)3 (mp-766780) 4 0.0432
Be3P2 (mp-29629) 2 0.5164
Cr3C2 (mp-570112) 2 0.6798
W2N (mp-27943) 2 0.7370
Ga2O3 (mp-13134) 2 0.7771
PCl5 (mp-569410) 2 0.7861
Dy3Fe5O12 (mp-645157) 3 0.1541
Lu3Ga5O12 (mp-14134) 3 0.1457
Gd3Fe5O12 (mp-585960) 3 0.1426
Y3Fe5O12 (mp-19648) 3 0.1496
Er3Fe5O12 (mp-566912) 3 0.1484
NaCa2V3(CoO6)2 (mp-743703) 5 0.1104
NaMn2V3(PbO6)2 (mp-706292) 5 0.0782
NaCa2Mg2(AsO4)3 (mp-677573) 5 0.1039
NaCa2Mg2V3O12 (mp-706239) 5 0.1026
Li6MnV3(PO4)6 (mp-775157) 5 0.0855
B (mp-632401) 1 1.3626
B (mp-22046) 1 1.0792
B (mp-541848) 1 1.3021
Si (mp-644693) 1 1.3757
Si (mp-676011) 1 1.2879
Ca4Y2Al7Cr2SiO24 (mp-743704) 6 0.2834
YbNaTiNbO6F (mp-684861) 6 0.6288
Ca11YAl15Cr4SiO48 (mp-743917) 6 0.2283
Ca3Y9Al18CrSiO48 (mp-744910) 6 0.2925
EuNaTiNbO6F (mp-43048) 6 0.6312
CsCrH18Br2N6(ClO4)2 (mp-25512) 7 0.8683
SbTe6H12C4N(OF5)6 (mp-709549) 7 0.9554
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.9841
RbBiAs6H24C8(S6N)2 (mp-556621) 7 0.9997
KHoRuH8C6(N3O2)2 (mp-24765) 7 1.0045
NaCa3UH16C3SO25F (mp-707264) 8 1.4002
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.4756
FeP2H24C8S4NClO4 (mp-744839) 8 1.4398
CoP2H24C8S4NClO4 (mp-746679) 8 1.3435
GaCoPH18C9NCl2O3 (mp-605176) 8 1.5002
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: Y_sv Si Sn_d O
Final Energy/Atom
-7.4828 eV
Corrected Energy
-632.3309 eV
-632.3309 eV = -598.6210 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ion_substituition

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)