material

CrSi

ID:

mp-7576

DOI:

10.17188/1290850


Tags: Chromium silicide (1/1)

Material Details

Final Magnetic Moment
2.142 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.295 eV

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

Energy Above Hull / Atom
0.069 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
5.47 g/cm3

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

Decomposes To
Cr3Si + CrSi2
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
P213 [198]
Hall
P 2ac 2ab 3
Point Group
23
Crystal System
cubic

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]
Ag (mp-124) <1 1 0> <1 1 0> 0.000 269.3
PbSe (mp-2201) <1 1 0> <1 1 0> 0.000 329.1
AlN (mp-661) <0 0 1> <1 1 1> 0.005 109.9
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.006 105.8
GaSb (mp-1156) <1 1 0> <1 1 0> 0.007 329.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.010 190.4
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.018 190.4
CdSe (mp-2691) <1 1 0> <1 1 0> 0.020 329.1
Au (mp-81) <1 1 0> <1 1 0> 0.023 269.3
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.024 239.3
SiC (mp-7631) <1 0 0> <1 1 0> 0.034 329.1
BN (mp-984) <0 0 1> <1 1 1> 0.042 146.6
C (mp-48) <0 0 1> <1 1 1> 0.043 36.6
Cu (mp-30) <1 0 0> <1 0 0> 0.102 105.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.102 190.4
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.102 183.2
C (mp-66) <1 1 0> <1 1 0> 0.116 329.1
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.124 256.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.126 105.8
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.127 329.8
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.130 329.1
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.135 146.6
BN (mp-984) <1 1 1> <1 0 0> 0.154 275.0
CdSe (mp-2691) <1 0 0> <1 0 0> 0.160 190.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.162 329.1
C (mp-48) <1 0 1> <1 0 0> 0.163 317.3
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.171 126.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.188 329.1
LiF (mp-1138) <1 0 0> <1 0 0> 0.188 84.6
C (mp-48) <1 0 0> <1 0 0> 0.204 232.7
CdS (mp-672) <1 1 1> <1 1 0> 0.205 209.4
GaSb (mp-1156) <1 0 0> <1 0 0> 0.211 190.4
TiO2 (mp-390) <1 0 0> <1 1 0> 0.226 329.1
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.228 269.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.245 179.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.272 329.1
Ni (mp-23) <1 1 1> <1 1 1> 0.276 146.6
PbSe (mp-2201) <1 0 0> <1 0 0> 0.285 190.4
Ge (mp-32) <1 0 0> <1 0 0> 0.306 169.2
TePb (mp-19717) <1 1 0> <1 1 0> 0.309 59.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.309 109.9
TePb (mp-19717) <1 0 0> <1 0 0> 0.311 42.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.317 89.8
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.319 275.0
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.324 119.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.328 109.9
SiC (mp-8062) <1 1 0> <1 1 0> 0.341 239.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.343 169.2
SiC (mp-7631) <1 1 0> <1 1 0> 0.351 239.3
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.358 109.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
346 107 107 0 0 0
107 346 107 0 0 0
107 107 346 0 0 0
0 0 0 114 0 0
0 0 0 0 114 0
0 0 0 0 0 114
Compliance Tensor Sij (10-12Pa-1)
3.4 -0.8 -0.8 0 0 0
-0.8 3.4 -0.8 0 0 0
-0.8 -0.8 3.4 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 8.8
Shear Modulus GV
116 GPa
Bulk Modulus KV
187 GPa
Shear Modulus GR
116 GPa
Bulk Modulus KR
187 GPa
Shear Modulus GVRH
116 GPa
Bulk Modulus KVRH
187 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
11
U Values
--
Pseudopotentials
VASP PAW: Si Cr_pv
Final Energy/Atom
-7.8272 eV
Corrected Energy
-62.6175 eV
-62.6175 eV = -62.6175 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 626791
  • 626772
  • 16837
  • 182503

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)