material

CrFeCoNi

ID:

mp-1012640

DOI:

10.17188/1328976


Material Details

Final Magnetic Moment
2.371 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
0.008 eV

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

Energy Above Hull / Atom
0.060 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
8.47 g/cm3

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

Decomposes To
FeCo + CrCo3 + FeNi3 + Cr
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
Pm [6]
Hall
P 2y
Point Group
m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

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]
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.015 140.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.016 280.6
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.019 70.1
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.019 101.1
GaSe (mp-1943) <0 0 1> <0 1 0> 0.020 88.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.021 161.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.023 141.6
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.026 80.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.036 161.8
BN (mp-984) <1 0 1> <0 0 1> 0.037 140.3
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 0.038 303.4
Au (mp-81) <1 0 0> <1 1 0> 0.040 209.3
SiO2 (mp-6930) <1 1 1> <0 1 0> 0.040 264.3
Al2O3 (mp-1143) <1 0 0> <0 1 1> 0.040 253.4
InP (mp-20351) <1 1 0> <1 1 0> 0.041 149.5
TiO2 (mp-390) <1 0 1> <1 1 1> 0.044 277.9
TiO2 (mp-390) <1 1 1> <1 0 0> 0.050 161.8
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.052 80.6
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.053 140.3
BN (mp-984) <0 0 1> <0 1 0> 0.055 22.0
BN (mp-984) <1 0 0> <0 1 0> 0.072 154.2
Ag (mp-124) <1 0 0> <1 1 0> 0.073 209.3
InSb (mp-20012) <1 1 0> <1 0 1> 0.083 188.0
WS2 (mp-224) <1 0 0> <1 0 0> 0.084 182.0
LiNbO3 (mp-3731) <0 0 1> <0 1 0> 0.091 286.4
CdTe (mp-406) <1 1 0> <1 0 1> 0.096 188.0
TiO2 (mp-390) <0 0 1> <1 0 1> 0.098 214.8
KCl (mp-23193) <1 1 1> <0 1 0> 0.098 286.4
C (mp-66) <1 0 0> <1 0 0> 0.101 101.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.108 122.8
ZnO (mp-2133) <1 1 1> <0 1 0> 0.111 220.3
Al (mp-134) <1 0 0> <1 0 1> 0.115 80.6
GaSe (mp-1943) <1 0 0> <1 1 0> 0.119 269.1
Te2W (mp-22693) <0 1 1> <1 1 1> 0.124 173.7
Au (mp-81) <1 1 0> <1 1 0> 0.127 149.5
YVO4 (mp-19133) <1 1 0> <0 1 1> 0.141 197.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.149 228.0
PbSe (mp-2201) <1 1 1> <1 1 0> 0.149 269.1
GaSb (mp-1156) <1 1 1> <1 1 0> 0.154 269.1
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.156 140.3
CdSe (mp-2691) <1 1 1> <1 1 0> 0.164 269.1
CaCO3 (mp-3953) <1 0 0> <0 1 0> 0.167 88.1
Mg (mp-153) <0 0 1> <0 1 1> 0.173 140.8
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.174 140.8
WS2 (mp-224) <0 0 1> <0 1 1> 0.174 140.8
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.174 134.3
ZnO (mp-2133) <0 0 1> <1 1 1> 0.184 138.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.184 188.0
AlN (mp-661) <1 1 0> <1 0 0> 0.196 80.9
LiTaO3 (mp-3666) <0 0 1> <0 1 0> 0.200 286.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
363 85 112 0 6 0
85 353 75 0 4 0
112 75 306 0 -1 0
0 0 0 92 0 -1
6 4 -1 0 97 0
0 0 0 -1 0 86
Compliance Tensor Sij (10-12Pa-1)
3.2 -0.5 -1 0 -0.2 0
-0.5 3.1 -0.6 0 -0.1 0
-1 -0.6 3.8 0 0.1 0
0 0 0 10.8 0 0.1
-0.2 -0.1 0.1 0 10.3 0
0 0 0 0.1 0 11.6
Shear Modulus GV
105 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
173 GPa
Shear Modulus GVRH
104 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
0.16
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YMg6Zr (mp-1022847) 0.0530 0.107 3
NaYMg6 (mp-1022638) 0.0516 0.108 3
YHfMg6 (mp-1022603) 0.0485 0.142 3
Mg6SnBi (mp-1021377) 0.0554 0.085 3
NaMg6Sb (mp-1017245) 0.0542 0.156 3
Cr8Ni50Mo15W2 (mp-767372) 0.2562 0.030 4
CrFeCoNi (mp-1096923) 0.3076 0.132 4
PrTm3 (mp-975651) 0.0869 0.018 2
Ag3Sn (mp-611) 0.0778 0.000 2
MgTi3 (mp-1094382) 0.0733 0.136 2
Mg5Ti (mp-1094486) 0.0855 0.112 2
MgCd5 (mp-1094830) 0.0835 0.012 2
Pr (mp-1059256) 0.1388 0.000 1
Y (mp-1059189) 0.1236 0.006 1
Tb (mp-18) 0.1474 0.011 1
Sc (mp-67) 0.1447 0.000 1
Ca (mp-1064227) 0.1370 0.019 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 Co Ni_pv
Final Energy/Atom
-7.7385 eV
Corrected Energy
-61.9083 eV
-61.9083 eV = -61.9083 eV (uncorrected energy)

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)