material

CrAgS2

ID:

mp-560676

DOI:

10.17188/1271611


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
-0.693 eV

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

Energy Above Hull / Atom
0.108 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
5.23 g/cm3

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

Decomposes To
CrAgS2
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
R3m [160]
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ni (mp-23) <1 1 1> <0 0 1> 0.000 149.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.001 31.4
KCl (mp-23193) <1 1 1> <0 0 1> 0.002 70.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.003 23.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.004 196.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.005 196.4
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.005 23.6
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.006 125.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.007 243.5
AlN (mp-661) <0 0 1> <0 0 1> 0.008 102.1
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.013 31.4
BN (mp-984) <0 0 1> <0 0 1> 0.014 70.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.023 102.1
Al (mp-134) <1 1 1> <0 0 1> 0.026 196.4
LiNbO3 (mp-3731) <1 0 0> <0 0 1> 0.028 220.0
YAlO3 (mp-3792) <0 0 1> <0 0 1> 0.031 141.4
LiTaO3 (mp-3666) <1 0 1> <0 0 1> 0.031 227.8
PbS (mp-21276) <1 0 0> <0 0 1> 0.041 251.4
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.044 220.0
LiTaO3 (mp-3666) <1 0 0> <1 1 0> 0.046 141.6
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.046 245.3
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.047 245.3
InP (mp-20351) <1 1 1> <0 0 1> 0.047 243.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.060 220.0
InAs (mp-20305) <1 1 1> <0 0 1> 0.063 196.4
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.069 245.3
GaTe (mp-542812) <0 1 0> <0 0 1> 0.069 188.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.077 196.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.077 125.7
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.082 141.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.084 220.0
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.085 212.1
CdS (mp-672) <1 0 1> <0 0 1> 0.085 165.0
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.089 322.1
Mg (mp-153) <1 0 0> <0 0 1> 0.091 149.3
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.092 290.7
C (mp-48) <1 0 0> <0 0 1> 0.103 212.1
InP (mp-20351) <1 0 0> <0 0 1> 0.106 251.4
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.113 243.5
GaSe (mp-1943) <0 0 1> <0 0 1> 0.114 149.3
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.115 220.0
CdSe (mp-2691) <1 0 0> <0 0 1> 0.115 345.6
C (mp-66) <1 0 0> <0 0 1> 0.116 141.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.117 322.1
YAlO3 (mp-3792) <1 0 0> <0 0 1> 0.117 322.1
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.122 282.8
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.125 220.0
GaSb (mp-1156) <1 0 0> <0 0 1> 0.128 345.6
InP (mp-20351) <1 1 0> <0 0 1> 0.132 251.4
Ni (mp-23) <1 1 0> <0 0 1> 0.134 157.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
151 37 7 -0 0 0
37 151 7 0 0 0
7 7 12 0 0 0
-0 0 0 -1 -0 0
0 0 0 -0 -1 -0
0 0 0 -0 -0 57
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.6 -3.4 -2.7 0 0
-1.6 7.2 -3.4 2.7 0 0
-3.4 -3.4 90.2 0 0 0
-2.7 2.7 0 -1258.1 0 0
0 0 0 0 -1258.1 -5.5
0 0 0 0 -5.5 17.6
Shear Modulus GV
29 GPa
Bulk Modulus KV
46 GPa
Shear Modulus GR
-2 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
13 GPa
Bulk Modulus KVRH
29 GPa
Elastic Anisotropy
-68.87
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Ag S
Final Energy/Atom
-5.5424 eV
Corrected Energy
-23.4964 eV
-23.4964 eV = -22.1695 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)