material

Ba(FeS2)2

ID:

mp-27660

DOI:

10.17188/1201866


Tags: High pressure experimental phase

Material Details

Final Magnetic Moment
1.866 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-1.244 eV

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

Energy Above Hull / Atom
0.093 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.

Density
4.21 g/cm3

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

Decomposes To
FeS + FeS2 + BaS
Band Gap
0.000 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
I4/m [87]
Hall
-I 4
Point Group
4/m
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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

FEFF XANES

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.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
NaCl (mp-22862) <1 0 0> <1 0 0> 0.002 194.6
Ag (mp-124) <1 1 0> <1 1 0> 0.004 220.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.006 194.6
Ag (mp-124) <1 1 1> <1 1 0> 0.006 330.2
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.007 292.7
Cu (mp-30) <1 0 0> <0 0 1> 0.008 117.1
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.010 80.3
GaSe (mp-1943) <1 0 0> <1 0 0> 0.011 272.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.013 165.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.020 272.4
Au (mp-81) <1 1 1> <1 1 0> 0.020 330.2
Au (mp-81) <1 1 0> <1 1 0> 0.023 220.1
Al (mp-134) <1 0 0> <1 0 0> 0.023 194.6
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.026 281.2
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.029 272.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.029 155.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.029 58.5
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.034 292.7
Cu (mp-30) <1 1 0> <1 1 0> 0.038 55.0
SiC (mp-7631) <1 0 0> <1 0 1> 0.038 140.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.041 233.5
WS2 (mp-224) <1 0 1> <1 0 0> 0.043 233.5
Cu (mp-30) <1 1 1> <1 0 0> 0.044 272.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.050 194.6
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.053 55.0
SiC (mp-11714) <1 0 0> <1 0 0> 0.053 155.6
C (mp-48) <0 0 1> <1 0 0> 0.054 272.4
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.061 311.3
PbS (mp-21276) <1 0 0> <0 0 1> 0.063 292.7
SiC (mp-7631) <1 1 0> <1 1 0> 0.067 165.1
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.072 292.7
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.072 281.2
C (mp-66) <1 1 0> <1 1 0> 0.080 55.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.081 292.7
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.086 220.1
Mg (mp-153) <1 0 1> <1 0 1> 0.086 281.2
C (mp-66) <1 0 0> <0 0 1> 0.089 117.1
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.089 272.4
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.091 175.6
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.093 175.6
AlN (mp-661) <0 0 1> <1 0 0> 0.095 272.4
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.101 272.4
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.107 311.3
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.109 281.2
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.114 155.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.124 350.2
Mg (mp-153) <1 0 0> <1 0 0> 0.129 272.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.129 58.5
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.129 292.7
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.132 194.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 16 16 0 -0 0
16 55 30 -8 0 -0
16 30 55 8 0 -0
0 -8 8 20 0 0
-0 0 0 0 14 -0
0 -0 -0 0 -0 14
Compliance Tensor Sij (10-12Pa-1)
6.9 -1.3 -1.3 0 0 0
-1.3 33.3 -21.1 21.8 0 0
-1.3 -21.1 33.3 -21.8 0 0
0 21.8 -21.8 66.4 0 0
0 0 0 0 70.3 0
0 0 0 0 0 70.3
Shear Modulus GV
23 GPa
Bulk Modulus KV
43 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
41 GPa
Elastic Anisotropy
2.87
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ba(FeS2)2 (mp-675078) 0.7456 0.097 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: S Fe_pv Ba_sv
Final Energy/Atom
-5.9160 eV
Corrected Energy
-44.0657 eV
-44.0657 eV = -41.4119 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23081
Submitted by
User remarks:
  • Barium diiron(III) sulfide - beta
  • High pressure experimental phase

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)