Tags: Erbium trisulfide disilicate Tetraerbium trisulfide disilicate

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
-3.300 eV

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

Energy Above Hull / Atom
0.029 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.

6.72 g/cm3

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

Decomposes To
Er2SO2 + SiO2 + Er2S3
Band Gap
2.630 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
I41/amd [141]
I 4bw 2bw 1bw
Point Group
Crystal System

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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.

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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]
TeO2 (mp-2125) <1 0 1> <1 0 0> 158.2
ZrO2 (mp-2858) <0 0 1> <0 0 1> 136.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 136.1
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 136.1
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
Tm4Si2S3O7 (mp-16591) 4 0.0331
Dy4Si2S3O7 (mp-16587) 4 0.0446
Y4Si2S3O7 (mp-1020598) 4 0.0637
Tb4Si2S3O7 (mp-16590) 4 0.0673
Ho4Si2S3O7 (mp-6757) 4 0.0226
WO2 (mvc-10022) 2 1.0084
As2O5 (mp-555434) 2 1.0067
As2O5 (mp-1788) 2 0.9837
Fe2O3 (mp-716814) 2 0.9370
Ga2O3 (mp-685090) 2 1.0430
BiTeO5 (mvc-8705) 3 0.8466
Cs2PSe5 (mp-569060) 3 0.8642
SrAl2O4 (mp-5492) 3 0.8507
Ge3Pb5O11 (mp-557667) 3 0.8096
Cu3(P2O7)2 (mp-673105) 3 0.8554
Sr2AlGaNi2O7 (mvc-377) 5 0.8534
KCu3S2ClO9 (mp-555595) 5 0.6789
BaVZnP2O9 (mp-554925) 5 0.8163
Na3CaFe4(SiO3)8 (mp-698686) 5 0.8307
NaCa3Fe4(SiO3)8 (mp-705483) 5 0.8036
B (mp-22046) 1 1.6461
S (mp-655141) 1 1.4437
Si (mp-644693) 1 1.5074
Si (mp-676011) 1 1.3878
S (mp-608100) 1 1.5492
Na3CaSc3Zn(SiO3)8 (mp-720987) 6 0.7916
Ba4Na3Nd3P6(O12F)2 (mp-720230) 6 0.8962
BaLiCaVP2O9 (mp-763851) 6 0.8604
CaEr15Si8Se11ClO28 (mp-720985) 6 0.4156
LiCoH24C8(N2O3)4 (mp-600348) 6 0.9356
Ca2Al2FeSi4BHO16 (mp-540713) 7 1.1994
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.1759
RuH24C7S3NCl3O4 (mp-738597) 7 1.2019
K2Mo2H12C4N(OF3)3 (mp-744190) 7 1.2775
Al2P2H8C2NO8F (mp-708964) 7 1.2675
NaCa3UH16C3SO25F (mp-707264) 8 1.7317
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.6022
FeP2H24C8S4NClO4 (mp-744839) 8 1.4541
CoP2H24C8S4NClO4 (mp-746679) 8 1.4098
GaCoPH18C9NCl2O3 (mp-605176) 8 1.6537
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
-7.6221 eV
Corrected Energy
-515.4401 eV
-515.4401 eV = -487.8144 eV (uncorrected energy) - 27.6256 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 72308
  • 391159

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)