material

BiS2

ID:

mp-971673

DOI:

10.17188/1313542


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
Non-magnetic
Formation Energy / Atom
-0.706 eV

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

Energy Above Hull / Atom
0.000 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
6.00 g/cm3

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

Decomposes To
Stable
Band Gap
1.069 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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

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]
LiGaO2 (mp-5854) <0 1 0> <1 0 -1> 0.007 262.5
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.009 262.5
GaAs (mp-2534) <1 1 1> <1 0 0> 0.012 285.9
Ge (mp-32) <1 1 1> <1 0 0> 0.014 285.9
Ag (mp-124) <1 1 1> <1 0 0> 0.015 238.3
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.016 285.9
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.017 238.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.024 333.6
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.025 95.3
LiF (mp-1138) <1 1 0> <1 0 0> 0.028 47.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.029 333.6
Au (mp-81) <1 1 1> <1 0 0> 0.032 238.3
YVO4 (mp-19133) <1 1 0> <1 0 -1> 0.035 262.5
GaN (mp-804) <0 0 1> <1 0 0> 0.037 333.6
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.038 195.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.045 285.9
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.046 143.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.047 285.9
SiC (mp-7631) <0 0 1> <1 0 0> 0.050 285.9
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.052 325.6
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.055 143.0
ZrO2 (mp-2858) <1 0 1> <0 0 1> 0.056 130.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.059 333.6
Ge (mp-32) <1 0 0> <1 0 0> 0.059 333.6
SiC (mp-11714) <1 1 1> <0 0 1> 0.063 325.6
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.064 333.6
C (mp-66) <1 1 0> <1 0 0> 0.068 143.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.078 333.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.082 202.7
Mg (mp-153) <1 0 0> <1 0 0> 0.083 238.3
C (mp-48) <1 1 1> <1 0 0> 0.084 333.6
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.084 260.5
InSb (mp-20012) <1 1 0> <1 0 0> 0.089 190.6
LiF (mp-1138) <1 0 0> <1 0 1> 0.090 101.3
CdTe (mp-406) <1 1 0> <1 0 0> 0.100 190.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.108 65.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.111 285.9
Al (mp-134) <1 0 0> <0 0 1> 0.115 65.1
CdS (mp-672) <1 0 1> <1 0 0> 0.118 333.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.119 260.5
AlN (mp-661) <1 1 1> <0 0 1> 0.122 260.5
NaCl (mp-22862) <1 1 1> <1 0 0> 0.126 285.9
Mg (mp-153) <1 1 0> <0 0 1> 0.132 260.5
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.135 190.6
BN (mp-984) <1 0 1> <0 0 1> 0.137 325.6
Ni (mp-23) <1 1 0> <1 0 0> 0.143 143.0
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.148 333.6
GdScO3 (mp-5690) <0 1 0> <1 0 -1> 0.149 315.0
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.155 130.2
Mg (mp-153) <1 1 1> <1 1 1> 0.160 179.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
62 21 17 0 -15 0
21 70 11 0 -10 0
17 11 32 0 -14 0
0 0 0 14 0 -12
-15 -10 -14 0 21 0
0 0 0 -12 0 14
Compliance Tensor Sij (10-12Pa-1)
21.2 -4.1 -6.1 0 9 0
-4.1 16.4 -2.1 0 3.3 0
-6.1 -2.1 47.5 0 26.2 0
0 0 0 343.5 0 300.2
9 3.3 26.2 0 72.5 0
0 0 0 300.2 0 333.2
Shear Modulus GV
17 GPa
Bulk Modulus KV
29 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
17 GPa
Shear Modulus GVRH
12 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
11.07
Poisson's Ratio
0.28

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgBrO2 (mp-997047) 0.7149 0.000 3
La2CuS4 (mp-31273) 0.7356 0.000 3
Tl3AsS3 (mp-559356) 0.6720 0.000 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
39
U Values
--
Pseudopotentials
VASP PAW: Bi S
Final Energy/Atom
-4.3102 eV
Corrected Energy
-57.0295 eV
-57.0295 eV = -51.7218 eV (uncorrected energy) - 5.3077 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)