Tags: Nonabarium tetrairon(III) sulfide Barium iron sulfide (9/4/15) - beta

Material Details

Final Magnetic Moment
71.713 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
-1.820 eV

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

Energy Above Hull / Atom
0.054 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.

4.14 g/cm3

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

Decomposes To
FeS2 + FeS + BaS
Band Gap
0.012 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
Pnma [62]
-P 2ac 2n
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


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FWHM: 0 eV

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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]
Te2W (mp-22693) <0 0 1> <0 0 1> 245.1
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.

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Similar Structures

Explanation of similarity distance measure: Documentation.
material # of elements distance
K9Bi(PS4)4 (mp-554554) 4 0.7705
NaSr2AlP3 (mp-620652) 4 0.7810
K2SrP2O7 (mp-557747) 4 0.7946
Rb12Sn8GeO4 (mp-680377) 4 0.7503
UTl2(MoO5)2 (mp-641097) 4 0.8006
Re2O7 (mp-1016092) 2 1.0194
Tb8O13 (mp-684966) 2 1.0190
V9O22 (mp-777107) 2 0.9642
Tl4S3 (mp-2753) 2 1.0520
Yb5S9 (mp-685109) 2 1.0571
Tl4SiSe4 (mp-28334) 3 0.7441
Ba15Fe7S25 (mp-680291) 3 0.1450
Cs2SiO3 (mp-505734) 3 0.7493
Rb8Fe2O7 (mp-770320) 3 0.7272
K8Al2O7 (mp-778430) 3 0.6981
BaCaVP2O9 (mvc-16553) 5 0.8246
Sr2LiTaN3F (mp-979340) 5 0.7406
CdH12C4Br3N (mp-567467) 5 0.8064
Ba4LaGe3SbSe13 (mp-683936) 5 0.7958
BaCaVP2O9 (mp-565627) 5 0.8249
B (mp-632401) 1 1.4685
B (mp-541848) 1 1.3981
S (mp-655141) 1 1.5552
Si (mp-676011) 1 1.3394
S (mp-608100) 1 1.5557
Yb6Ba6Al13Si11N29O13 (mp-720249) 6 0.9672
RbC2S2N(OF)4 (mp-559029) 6 0.9152
BH11C4NClF4 (mp-559235) 6 1.0117
BaLiCaVP2O9 (mp-763851) 6 0.8726
CoH32C8S4(NO5)2 (mp-656153) 6 0.9957
SbTe6H12C4N(OF5)6 (mp-709549) 7 1.1527
RuH18C6S3N3ClO3 (mp-706304) 7 1.2690
RuH24C7S3NCl3O4 (mp-738597) 7 1.2704
K2Mo2H12C4N(OF3)3 (mp-744190) 7 0.7915
Na2Ca4ZrNbSi4O17F (mp-6903) 7 1.1989
NaCa3UH16C3SO25F (mp-707264) 8 1.7768
NaAl6Fe3Si6B3H3O30F (mp-863289) 8 1.6793
FeP2H24C8S4NClO4 (mp-744839) 8 1.1151
CoP2H24C8S4NClO4 (mp-746679) 8 1.1273
GaCoPH18C9NCl2O3 (mp-605176) 8 1.3828
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: Ba_sv Fe_pv S
Final Energy/Atom
-5.5041 eV
Corrected Energy
-656.2628 eV
-656.2628 eV = -616.4552 eV (uncorrected energy) - 39.8076 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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  • 41841
  • 660156

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)