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
-3.077 eV

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

Energy Above Hull / Atom
0.052 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.

1.86 g/cm3

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

Decomposes To
CdSiO3 + RbAlSiO4 + Al2SiO5
Band Gap
2.283 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 [1]
P 1
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%)


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
Li2Cr(Si2O5)3 (mp-775349) 4 0.4624
Li2Mn2(Si2O5)3 (mp-761523) 4 0.4590
Li2Cr2(Si2O5)3 (mp-773998) 4 0.4008
LiFe(SiO3)2 (mp-868566) 4 0.4850
Li2V2(Si2O5)3 (mp-774008) 4 0.4491
MoO2 (mvc-6377) 2 0.6465
FeO2 (mvc-13181) 2 0.6426
TiO2 (mvc-4715) 2 0.6264
Cr19O48 (mp-850874) 2 0.6560
Ga2O3 (mp-685090) 2 0.6473
Cd2Ge7O16 (mp-29213) 3 0.5353
KAl11O17 (mp-863358) 3 0.5472
Ge3Pb5O11 (mp-557340) 3 0.5459
Li4Ge9O20 (mp-28016) 3 0.5489
Ca2Ge7O16 (mp-29273) 3 0.5518
Al24Tl10Cd7(SiO4)24 (mp-697313) 5 0.2984
Na2TiSi4H4O13 (mp-733509) 5 0.5435
Ca2Fe2Si5HO15 (mp-743675) 5 0.5428
Na3Ca2Fe5(SiO3)10 (mp-735984) 5 0.4901
Ca2Mg5Si8(O11F)2 (mp-557662) 5 0.4975
B (mp-632401) 1 1.2453
C (mp-568028) 1 1.3771
C (mp-1008374) 1 1.3461
Si (mp-644693) 1 1.3652
Si (mp-676011) 1 1.2931
Na4Be2Si6Sn(HO5)4 (mp-706336) 6 0.5680
Sr3Tm3Al4Si8N17O4 (mp-720205) 6 0.5900
NaCa2TiSi2O8F (mp-647450) 6 0.6029
Ca3TiBe2Si2(As3O10)2 (mp-558370) 6 0.5424
Na2Gd2MgSi4(O6F)2 (mp-557538) 6 0.5468
KNa2LiTi2Fe2(SiO3)8 (mp-542926) 7 0.6661
Ca2Al2FeSi4BHO16 (mp-540713) 7 0.6813
NaCa2Al2P2H5O11F4 (mp-707176) 7 0.6888
K2NaCa2TiSi7HO20 (mp-720410) 7 0.7462
Na2Ca4ZrNbSi4O17F (mp-6903) 7 0.5930
NaCa3UH16C3SO25F (mp-707264) 8 0.9350
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 0.9090
FeP2H24C8S4NClO4 (mp-744839) 8 1.2024
CoP2H24C8S4NClO4 (mp-746679) 8 1.0922
GaCoPH18C9NCl2O3 (mp-605176) 8 1.0746
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: Rb_sv Al Cd Si O
Final Energy/Atom
-7.0681 eV
Corrected Energy
-1205.3890 eV
-1205.3890 eV = -1137.9691 eV (uncorrected energy) - 67.4198 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • ordering of disordered crystal

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)