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
-0.888 eV

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

Energy Above Hull / Atom
0.063 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.

6.25 g/cm3

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

Decomposes To
Bi2S3 + BiSCl
Band Gap
1.449 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%)

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]
LiF (mp-1138) <1 1 0> <0 0 1> 141.6
C (mp-66) <1 1 0> <1 -1 0> 143.7
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 141.6
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
NbTe2(SeI3)2 (mp-653891) 4 0.5028
NaLiY2F8 (mp-558597) 4 0.4952
K3Sn5Cl3F10 (mp-557665) 4 0.4899
SmCu(WO4)2 (mp-505062) 4 0.5181
LaNbTeO6 (mp-557784) 4 0.4209
Ba3Ge4 (mp-21596) 2 0.5077
Ag2Te (mp-685048) 2 0.4663
Nb2P5 (mp-27672) 2 0.4986
Nb2P (mp-581991) 2 0.4782
U11S20 (mp-673800) 2 0.4637
K5ThF9 (mp-27390) 3 0.4138
Bi5O7F (mp-766358) 3 0.4137
Yb8LiGe13 (mp-680614) 3 0.3684
Nb3Se10Br3 (mp-679967) 3 0.4058
BaAg8S5 (mp-29682) 3 0.3165
Ba2CaCuNi2F14 (mvc-2378) 5 0.5202
Ba2CaFe2CuF14 (mvc-15158) 5 0.5604
Ba2CaCo2CuF14 (mvc-2242) 5 0.5580
Ba2CaMn2CuF14 (mvc-2247) 5 0.4668
Ba2CaFe2CuF14 (mp-622251) 5 0.5585
Pu (mp-542606) 1 0.9283
B (mp-632401) 1 0.7327
B (mp-541848) 1 0.5581
Rb (mp-640416) 1 0.8422
Ga (mp-567540) 1 0.8711
Na2Ca9NdY5HoF41 (mp-720432) 6 0.6557
RbC2S2N(OF)4 (mp-559029) 6 0.7496
Rb6LiNd11Se12(Cl4O9)4 (mp-607785) 6 0.8051
RuH12SN4(ClO)2 (mp-773113) 6 0.7595
H12PbC4S4(NO4)2 (mp-557822) 6 0.7978
CdAs2C4SN4(OF6)2 (mp-651073) 7 1.0006
RuH12C4S2N2Cl2O5 (mp-698381) 7 0.9939
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.8428
CsCu3As8H24C8(IO2)4 (mp-605196) 7 1.0220
TaSi2PH18C6(NCl3)2 (mp-568259) 7 1.0108
NaCa3UH16C3SO25F (mp-707264) 8 1.1882
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.3665
FeP2H24C8S4NClO4 (mp-744839) 8 1.0800
CoP2H24C8S4NClO4 (mp-746679) 8 1.0322
GaCoPH18C9NCl2O3 (mp-605176) 8 1.0711
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
-4.0279 eV
Corrected Energy
-241.4841 eV
-241.4841 eV = -225.5611 eV (uncorrected energy) - 15.9230 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)