material

FeAsS

ID:

mp-561511

DOI:

10.17188/1272122


Tags: Iron arsenide sulfide (1/1/1) Arsenopyrite Iron arsenic sulfide

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
-0.671 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
6.22 g/cm3

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

Decomposes To
Stable
Band Gap
0.727 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
P21/c [14]
Hall
-P 2ybc
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <1 1 0> <0 1 1> 0.024 313.0
NaCl (mp-22862) <1 1 0> <1 0 -1> 0.027 182.3
GaN (mp-804) <1 0 1> <0 1 0> 0.028 153.3
C (mp-48) <0 0 1> <0 0 1> 0.058 260.4
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.061 275.9
KCl (mp-23193) <1 0 0> <0 1 0> 0.062 122.6
CdS (mp-672) <1 1 1> <0 0 1> 0.066 260.4
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.070 275.9
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.075 268.3
ZnO (mp-2133) <0 0 1> <0 1 0> 0.079 122.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.097 32.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.101 130.2
MgO (mp-1265) <1 0 0> <0 0 1> 0.104 162.8
Al (mp-134) <1 0 0> <0 0 1> 0.106 32.6
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.107 178.9
YAlO3 (mp-3792) <1 0 0> <1 1 -1> 0.109 238.2
NaCl (mp-22862) <1 0 0> <0 0 1> 0.110 32.6
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.112 260.4
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.117 293.0
YVO4 (mp-19133) <1 1 0> <1 0 -1> 0.118 328.2
Cu (mp-30) <1 0 0> <0 0 1> 0.122 65.1
ZnO (mp-2133) <1 1 0> <1 0 -1> 0.138 182.3
WS2 (mp-224) <0 0 1> <1 1 -1> 0.139 142.9
MoS2 (mp-1434) <0 0 1> <1 1 -1> 0.140 142.9
Ga2O3 (mp-886) <1 1 -1> <0 1 0> 0.142 245.3
NdGaO3 (mp-3196) <1 0 1> <1 0 1> 0.149 54.1
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.169 293.0
MoS2 (mp-1434) <1 0 0> <0 1 0> 0.170 275.9
BN (mp-984) <1 1 1> <0 1 1> 0.179 134.2
WS2 (mp-224) <1 0 0> <0 1 0> 0.185 92.0
Mg (mp-153) <1 0 1> <0 1 0> 0.197 153.3
NaCl (mp-22862) <1 1 1> <0 1 1> 0.198 223.6
Al (mp-134) <1 1 0> <1 0 1> 0.202 162.2
LiGaO2 (mp-5854) <1 1 0> <1 0 -1> 0.221 145.9
KTaO3 (mp-3614) <1 1 0> <1 0 1> 0.230 162.2
AlN (mp-661) <1 1 0> <0 1 0> 0.232 275.9
BN (mp-984) <1 0 0> <0 0 1> 0.239 97.7
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.244 32.6
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.249 184.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.253 268.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.259 65.1
SiO2 (mp-6930) <1 1 1> <0 1 1> 0.264 313.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.267 32.6
BN (mp-984) <0 0 1> <1 0 -1> 0.271 145.9
Ga2O3 (mp-886) <1 0 0> <1 1 -1> 0.277 142.9
Mg (mp-153) <0 0 1> <0 1 0> 0.287 214.6
PbS (mp-21276) <1 0 0> <0 0 1> 0.292 293.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.294 32.6
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.295 178.9
GdScO3 (mp-5690) <1 1 1> <1 1 -1> 0.317 142.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
309 45 59 0 23 0
45 357 55 0 17 0
59 55 305 0 -14 0
0 0 0 124 0 24
23 17 -14 0 98 0
0 0 0 24 0 108
Compliance Tensor Sij (10-12Pa-1)
3.5 -0.3 -0.7 0 -0.9 0
-0.3 2.9 -0.5 0 -0.5 0
-0.7 -0.5 3.5 0 0.8 0
0 0 0 8.4 0 -1.9
-0.9 -0.5 0.8 0 10.6 0
0 0 0 -1.9 0 9.7
Shear Modulus GV
120 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
114 GPa
Bulk Modulus KR
142 GPa
Shear Modulus GVRH
117 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.28
Poisson's Ratio
0.18

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
32
U Values
--
Pseudopotentials
VASP PAW: Fe_pv As S
Final Energy/Atom
-6.1986 eV
Corrected Energy
-77.0373 eV
-77.0373 eV = -74.3835 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 62400
  • 15986
  • 15987
  • 43508
  • 43509
  • 109206

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)