material

CrFe2Si

ID:

mp-1018068

DOI:

10.17188/1350145


Tags: Iron chromium silicide (2/1/1) b.c.c. atom arrangement BiF3 Cr0.5Fe2.5Si High pressure experimental phase

Material Details

Final Magnetic Moment
1.997 μB

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

Magnetic Ordering
FM
Formation Energy / Atom
-0.251 eV

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

Energy Above Hull / Atom
0.077 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
7.29 g/cm3

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

Decomposes To
Cr3Si + Fe3Si
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
DyScO3 (mp-31120) <0 0 1> <1 0 0> -0.262 31.3
TeO2 (mp-2125) <1 0 0> <1 0 0> -0.247 281.3
SiO2 (mp-6930) <1 0 1> <1 0 0> -0.247 281.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> -0.215 250.0
ZnO (mp-2133) <0 0 1> <1 0 0> -0.149 93.8
ZrO2 (mp-2858) <1 1 0> <1 0 0> -0.068 281.3
GdScO3 (mp-5690) <0 1 1> <1 0 0> -0.057 218.8
WS2 (mp-224) <1 1 0> <1 0 0> -0.057 156.3
SiO2 (mp-6930) <1 0 0> <1 0 0> -0.052 218.8
Mg (mp-153) <0 0 1> <1 0 0> -0.037 156.3
WS2 (mp-224) <1 1 1> <1 0 0> -0.011 156.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.000 281.3
Au (mp-81) <1 0 0> <1 0 0> 0.003 156.3
Ag (mp-124) <1 0 0> <1 0 0> 0.008 156.3
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.011 44.2
C (mp-48) <1 1 0> <1 1 0> 0.020 132.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.020 62.5
BN (mp-984) <0 0 1> <1 0 0> 0.026 218.8
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.034 44.2
ZnO (mp-2133) <1 0 0> <1 0 0> 0.035 281.3
Cu (mp-30) <1 1 0> <1 1 0> 0.036 353.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.036 281.3
C (mp-48) <0 0 1> <1 1 1> 0.039 162.4
CdS (mp-672) <0 0 1> <1 1 0> 0.045 309.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.045 156.3
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.049 218.8
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.049 132.6
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.051 44.2
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.053 31.3
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.054 176.8
Mg (mp-153) <1 0 0> <1 0 0> 0.056 250.0
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.061 156.3
WS2 (mp-224) <0 0 1> <1 0 0> 0.062 156.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.063 250.0
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.066 353.6
InP (mp-20351) <1 0 0> <1 0 0> 0.066 281.3
AlN (mp-661) <0 0 1> <1 1 1> 0.067 162.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.070 218.8
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.071 156.3
TiO2 (mp-390) <1 0 1> <1 1 0> 0.071 353.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.080 156.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.087 156.3
GaN (mp-804) <1 1 0> <1 1 0> 0.087 88.4
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.093 44.2
GaSe (mp-1943) <0 0 1> <1 1 1> 0.103 162.4
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.111 216.5
AlN (mp-661) <1 1 0> <1 1 0> 0.111 353.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.112 62.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.115 156.3
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.118 281.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
202 261 261 0 0 0
261 202 261 0 0 0
261 261 202 0 0 0
0 0 0 127 0 0
0 0 0 0 127 0
0 0 0 0 0 127
Compliance Tensor Sij (10-12Pa-1)
-10.7 6.1 6.1 0 0 0
6.1 -10.7 6.1 0 0 0
6.1 6.1 -10.7 0 0 0
0 0 0 7.9 0 0
0 0 0 0 7.9 0
0 0 0 0 0 7.9
Shear Modulus GV
64 GPa
Bulk Modulus KV
241 GPa
Shear Modulus GR
-115 GPa
Bulk Modulus KR
241 GPa
Shear Modulus GVRH
-25 GPa
Bulk Modulus KVRH
241 GPa
Elastic Anisotropy
-7.81
Poisson's Ratio
0.55

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.027 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.026 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
Na3Al (mp-974270) 0.0000 0.173 2
Yb3Mg (mp-980034) 0.0000 0.048 2
Nb3Cr (mp-999439) 0.0000 0.122 2
NbCr3 (mp-999390) 0.0000 0.121 2
Mo3I (mp-975905) 0.0000 0.977 2
BeAlIr2 (mp-865966) 0.0000 0.000 3
Na2LiTa (mp-631339) 0.0000 1.251 3
YErTl2 (mp-981548) 0.0000 0.004 3
Pm2LiRu (mp-863675) 0.0000 0.000 3
BeW2Cl (mp-631535) 0.0000 1.612 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.098 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.035 1
Al (mp-998860) 0.0000 0.095 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Fe_pv Si
Final Energy/Atom
-8.2467 eV
Corrected Energy
-32.9867 eV
-32.9867 eV = -32.9867 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 191673
Submitted by
User remarks:
  • High pressure experimental phase
  • Iron chromium silicide (2/1/1)

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)