material

CrFe3

ID:

mp-1018067

DOI:

10.17188/1350104


Material Details

Final Magnetic Moment
5.718 μB

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

Magnetic Ordering
Ferri
Formation Energy / Atom
0.067 eV

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

Energy Above Hull / Atom
0.067 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
8.00 g/cm3

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

Decomposes To
Cr + Fe
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 ↑ ↓

  • 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]
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.001 222.7
PbS (mp-21276) <1 0 0> <1 0 0> 0.007 289.2
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.008 32.1
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.008 64.3
BN (mp-984) <1 0 1> <1 1 0> 0.012 181.8
Ni (mp-23) <1 0 0> <1 0 0> 0.014 160.7
ZnO (mp-2133) <0 0 1> <1 0 0> 0.019 225.0
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.020 225.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.023 222.7
C (mp-66) <1 0 0> <1 0 0> 0.026 64.3
SiC (mp-7631) <0 0 1> <1 1 1> 0.028 222.7
TePb (mp-19717) <1 1 0> <1 1 0> 0.030 181.8
TePb (mp-19717) <1 1 1> <1 1 1> 0.031 222.7
CdS (mp-672) <1 0 0> <1 1 0> 0.035 318.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.035 289.2
C (mp-48) <0 0 1> <1 0 0> 0.035 257.1
Al (mp-134) <1 1 1> <1 0 0> 0.037 225.0
Au (mp-81) <1 1 0> <1 1 0> 0.043 272.7
ZnO (mp-2133) <1 1 0> <1 1 0> 0.043 90.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.046 32.1
NaCl (mp-22862) <1 1 0> <1 1 0> 0.050 45.4
NaCl (mp-22862) <1 1 1> <1 1 1> 0.052 55.7
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.059 160.7
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.065 318.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.067 289.2
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.076 167.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.081 96.4
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.081 136.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.086 318.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.088 32.1
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.097 45.4
C (mp-48) <1 0 1> <1 0 0> 0.099 257.1
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.101 64.3
Ag (mp-124) <1 1 0> <1 1 0> 0.122 272.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.126 32.1
DyScO3 (mp-31120) <1 0 0> <1 1 0> 0.134 45.4
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.136 334.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.144 128.6
MgO (mp-1265) <1 1 1> <1 1 1> 0.145 222.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.155 160.7
Al (mp-134) <1 0 0> <1 0 0> 0.164 32.1
Al (mp-134) <1 1 0> <1 1 0> 0.180 45.4
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.184 257.1
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.188 167.0
BN (mp-984) <1 0 0> <1 0 0> 0.193 96.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.194 64.3
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.203 257.1
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.213 160.7
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.214 45.4
Cu (mp-30) <1 0 0> <1 0 0> 0.215 64.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
252 150 150 0 0 0
150 252 150 0 0 0
150 150 252 0 0 0
0 0 0 128 0 0
0 0 0 0 128 0
0 0 0 0 0 128
Compliance Tensor Sij (10-12Pa-1)
7.2 -2.7 -2.7 0 0 0
-2.7 7.2 -2.7 0 0 0
-2.7 -2.7 7.2 0 0 0
0 0 0 7.8 0 0
0 0 0 0 7.8 0
0 0 0 0 0 7.8
Shear Modulus GV
97 GPa
Bulk Modulus KV
184 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
184 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
184 GPa
Elastic Anisotropy
1.09
Poisson's Ratio
0.29

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AlVFeCo (mp-1008530) 0.0000 0.028 4
TiFeCoSi (mp-998971) 0.0000 0.027 4
TiGaFeCo (mp-998964) 0.0000 0.000 4
TiFeCoGe (mp-1018012) 0.0000 0.025 4
MnFeCoGe (mp-1018024) 0.0000 0.009 4
GdTl (mp-19966) 0.0000 0.000 2
CeTe (mp-1008752) 0.0000 0.122 2
RbI (mp-23302) 0.0000 0.050 2
KBr (mp-570891) 0.0000 0.073 2
CsAu (mp-2667) 0.0000 0.000 2
LiZn2Ir (mp-867253) 0.0000 0.000 3
Sc2MnC (mp-999257) 0.0000 0.878 3
GaSiRu2 (mp-865615) 0.0000 0.000 3
ScTl2W (mp-631406) 0.0000 0.603 3
BeSiP2 (mp-1008491) 0.0000 0.942 3
Ge (mp-998883) 0.0000 0.346 1
Ni (mp-1008728) 0.0000 0.097 1
Si (mp-1014212) 0.0000 0.541 1
Cu (mp-998890) 0.0000 0.034 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
28
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Fe_pv
Final Energy/Atom
-8.6889 eV
Corrected Energy
-34.7555 eV
-34.7555 eV = -34.7555 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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User remarks:
  • new ICSD batch
  • MP user submission

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)