material

Ba(FeS2)2
ID:

mp-675078
DOI:

10.17188/1282577

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Material Details

Final Magnetic Moment
1.828 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-1.240 eV

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

Energy Above Hull / Atom
0.097 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
4.17 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 [79]
Hall
I 4
Point Group
4
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.000 296.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.001 296.9
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.006 284.1
SiC (mp-11714) <1 0 0> <1 0 0> 0.009 155.9
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.009 284.1
Ge (mp-32) <1 0 0> <0 0 1> 0.013 296.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.014 59.4
Si (mp-149) <1 0 0> <0 0 1> 0.016 59.4
BN (mp-984) <1 1 0> <1 0 0> 0.017 233.8
Cu (mp-30) <1 0 0> <0 0 1> 0.023 118.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.028 178.1
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.033 272.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.035 296.9
GaSe (mp-1943) <1 0 0> <1 0 0> 0.035 272.8
Al (mp-134) <1 0 0> <0 0 1> 0.036 296.9
BN (mp-984) <1 0 0> <1 0 0> 0.039 39.0
TiO2 (mp-390) <1 0 0> <0 0 1> 0.041 296.9
SiC (mp-8062) <1 0 0> <1 0 1> 0.048 284.1
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.049 296.9
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.051 350.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.052 272.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.059 116.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.063 330.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.065 311.7
SiC (mp-7631) <1 0 0> <1 0 1> 0.065 142.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.066 296.9
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.067 55.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.071 194.8
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.071 213.1
AlN (mp-661) <1 1 0> <1 1 0> 0.084 55.1
GaN (mp-804) <1 0 1> <1 0 1> 0.086 284.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.087 350.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.087 55.1
Ag (mp-124) <1 1 1> <1 1 0> 0.088 330.6
Mg (mp-153) <1 0 1> <1 0 1> 0.093 284.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.096 296.9
BN (mp-984) <1 1 1> <1 0 0> 0.099 233.8
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.102 165.3
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.105 142.0
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.106 296.9
SiC (mp-7631) <1 1 0> <1 1 0> 0.110 165.3
C (mp-66) <1 1 0> <1 1 0> 0.110 55.1
MgO (mp-1265) <1 1 1> <1 0 0> 0.111 350.7
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.114 284.1
Au (mp-81) <1 1 1> <1 1 0> 0.117 330.6
WS2 (mp-224) <1 0 1> <1 0 0> 0.117 233.8
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.118 155.9
BN (mp-984) <0 0 1> <1 0 0> 0.121 194.8
AlN (mp-661) <1 0 0> <1 0 0> 0.121 77.9
GaP (mp-2490) <1 0 0> <0 0 1> 0.132 59.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
152 17 17 -0 0 -0
17 57 31 -8 -0 0
17 31 57 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 32.8 -20.9 21.6 0 0
-1.3 -20.9 32.8 -21.6 0 0
0 21.6 -21.6 66.3 0 0
0 0 0 0 70.1 0
0 0 0 0 0 70.1
Shear Modulus GV
23 GPa
Bulk Modulus KV
44 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
42 GPa
Elastic Anisotropy
2.85
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Na3AlAs2 (mp-8543) 0.7135 0.000 3
Na3AlP2 (mp-5122) 0.6982 0.000 3
Ba(FeS2)2 (mp-27660) 0.6824 0.093 3
Ba5(FeS2)9 (mp-583509) 0.6519 0.066 3
Ba(FeSe2)2 (mp-1077893) 0.6945 0.110 3
AgWS4N (mp-1025333) 0.6587 0.797 4
CuMoS4N (mp-1078111) 0.5825 0.881 4
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: Ba_sv Fe_pv S
Final Energy/Atom
-5.9117 eV
Corrected Energy
-44.0356 eV
-44.0356 eV = -41.3818 eV (uncorrected energy) - 2.6538 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)