material

AgBiS2

ID:

mp-29678

DOI:

10.17188/1204157


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
-0.564 eV

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

Energy Above Hull / Atom
0.016 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
6.99 g/cm3

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

Decomposes To
AgBi3S5 + Ag2S
Band Gap
0.500 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

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]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 269.9
GaN (mp-804) <0 0 1> <0 0 1> 0.001 170.4
InP (mp-20351) <1 1 1> <0 0 1> 0.001 184.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.003 99.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.003 227.3
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.007 314.7
CdS (mp-672) <0 0 1> <0 0 1> 0.009 184.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.011 269.9
CdTe (mp-406) <1 1 1> <0 0 1> 0.012 227.3
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.014 184.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.015 56.8
BN (mp-984) <0 0 1> <0 0 1> 0.017 170.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.018 113.6
InSb (mp-20012) <1 1 1> <0 0 1> 0.020 227.3
NaCl (mp-22862) <1 0 0> <0 0 1> 0.020 227.3
Te2W (mp-22693) <0 0 1> <1 1 0> 0.026 134.0
GaSb (mp-1156) <1 1 1> <0 0 1> 0.026 269.9
Cu (mp-30) <1 1 1> <0 0 1> 0.028 269.9
C (mp-48) <0 0 1> <0 0 1> 0.030 99.4
Al (mp-134) <1 0 0> <0 0 1> 0.031 113.6
GaAs (mp-2534) <1 1 1> <0 0 1> 0.035 56.8
CdS (mp-672) <1 1 1> <1 0 1> 0.040 157.4
CdSe (mp-2691) <1 1 1> <0 0 1> 0.044 269.9
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.053 184.6
AlN (mp-661) <1 0 0> <0 0 1> 0.053 142.0
TiO2 (mp-390) <1 1 1> <0 0 1> 0.053 326.7
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.055 326.7
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.065 309.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.067 184.6
Ni (mp-23) <1 0 0> <0 0 1> 0.068 99.4
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.073 284.1
SiC (mp-11714) <1 1 1> <0 0 1> 0.076 326.7
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.080 355.1
NaCl (mp-22862) <1 1 1> <0 0 1> 0.082 56.8
Ge (mp-32) <1 1 1> <0 0 1> 0.083 56.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.084 85.2
SiC (mp-11714) <1 0 1> <0 0 1> 0.088 227.3
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.091 232.2
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.095 127.8
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.097 269.9
BN (mp-984) <1 1 0> <0 0 1> 0.099 269.9
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.105 227.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.107 227.3
TePb (mp-19717) <1 1 1> <0 0 1> 0.107 227.3
PbS (mp-21276) <1 1 1> <0 0 1> 0.108 184.6
CdS (mp-672) <1 0 1> <0 0 1> 0.109 227.3
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.111 113.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.117 184.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.128 227.3
WS2 (mp-224) <1 0 0> <0 0 1> 0.131 227.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 52 46 -2 0 0
52 99 46 2 0 0
46 46 73 -0 0 0
-2 2 -0 9 0 0
0 0 0 0 9 -2
0 0 0 0 -2 24
Compliance Tensor Sij (10-12Pa-1)
16.1 -5.3 -6.8 4.9 0 0
-5.3 16.1 -6.8 -4.9 0 0
-6.8 -6.8 22.3 0 0 0
4.9 -4.9 0 110 0 0
0 0 0 0 110 9.7
0 0 0 0 9.7 42.9
Shear Modulus GV
17 GPa
Bulk Modulus KV
62 GPa
Shear Modulus GR
14 GPa
Bulk Modulus KR
60 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
61 GPa
Elastic Anisotropy
1.16
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Ag Bi S
Final Energy/Atom
-3.9743 eV
Corrected Energy
-17.2242 eV
-17.2242 eV = -15.8973 eV (uncorrected energy) - 1.3269 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)