material

Cr5Si3

ID:

mp-7506

DOI:

10.17188/1288520


Tags: Chromium silicide (5/3)

Material Details

Final Magnetic Moment
-0.002 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
-0.315 eV

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

Energy Above Hull / Atom
0.041 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
6.05 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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.001 164.7
C (mp-48) <1 1 1> <1 1 1> 0.004 101.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.014 164.7
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.039 276.8
KCl (mp-23193) <1 0 0> <0 0 1> 0.049 82.4
KCl (mp-23193) <1 1 0> <1 0 0> 0.050 291.3
Ge (mp-32) <1 0 0> <0 0 1> 0.070 164.7
C (mp-66) <1 0 0> <0 0 1> 0.076 164.7
C (mp-48) <0 0 1> <1 0 0> 0.078 249.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.084 208.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.089 176.5
Al (mp-134) <1 0 0> <0 0 1> 0.099 82.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.105 117.7
MgO (mp-1265) <1 0 0> <0 0 1> 0.108 164.7
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.153 249.7
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.158 247.1
CsI (mp-614603) <1 1 0> <1 1 0> 0.161 176.5
LiF (mp-1138) <1 0 0> <0 0 1> 0.161 82.4
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.194 276.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.197 82.4
LiTaO3 (mp-3666) <1 1 0> <1 0 0> 0.255 124.8
GaN (mp-804) <1 1 1> <1 0 0> 0.262 332.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.295 164.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.301 276.8
BN (mp-984) <1 0 0> <1 0 0> 0.334 332.9
TiO2 (mp-390) <0 0 1> <1 0 1> 0.336 276.8
Mg (mp-153) <1 1 1> <1 0 0> 0.339 332.9
GaN (mp-804) <0 0 1> <1 0 0> 0.339 291.3
AlN (mp-661) <1 1 0> <1 0 1> 0.355 276.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.447 208.1
MgO (mp-1265) <1 1 0> <1 1 0> 0.453 235.4
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.464 276.8
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.475 184.5
SiC (mp-11714) <1 1 0> <1 0 1> 0.477 276.8
LaF3 (mp-905) <1 0 1> <1 0 1> 0.479 276.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.507 176.5
Cu (mp-30) <1 0 0> <1 0 0> 0.529 166.4
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.547 92.3
Fe2O3 (mp-24972) <1 1 0> <1 0 0> 0.548 124.8
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.553 117.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.581 208.1
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.608 276.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.619 41.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.659 176.5
C (mp-48) <1 1 0> <1 1 0> 0.665 294.2
GaN (mp-804) <1 0 1> <1 0 0> 0.689 332.9
PbS (mp-21276) <1 0 0> <1 0 0> 0.690 332.9
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.712 294.2
BN (mp-984) <1 1 0> <1 1 0> 0.750 294.2
Ni (mp-23) <1 1 1> <1 1 0> 0.767 294.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
408 113 113 -0 -0 -0
113 431 146 0 -0 0
113 146 431 0 -0 0
-0 0 0 134 0 -0
-0 -0 -0 0 118 -0
-0 0 0 -0 -0 118
Compliance Tensor Sij (10-12Pa-1)
2.8 -0.5 -0.5 0 0 0
-0.5 2.7 -0.8 0 0 0
-0.5 -0.8 2.7 0 0 0
0 0 0 7.5 0 0
0 0 0 0 8.5 0
0 0 0 0 0 8.5
Shear Modulus GV
134 GPa
Bulk Modulus KV
224 GPa
Shear Modulus GR
132 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
133 GPa
Bulk Modulus KVRH
224 GPa
Elastic Anisotropy
0.07
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
26
U Values
--
Pseudopotentials
VASP PAW: Si Cr_pv
Final Energy/Atom
-8.3736 eV
Corrected Energy
-133.9782 eV
-133.9782 eV = -133.9782 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 626768
  • 626793
  • 15683

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)