material

CrNi2
ID:

mp-784631
DOI:

10.17188/1307748

Tags: SQS

Material Details

Final Magnetic Moment
0.020 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.019 eV

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

Energy Above Hull / Atom
0.000 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
8.62 g/cm3

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

Decomposes To
Stable
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
Immm [71]
Hall
-I 2 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.000 110.2
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.001 167.1
InSb (mp-20012) <1 0 0> <0 1 0> 0.002 220.4
CdTe (mp-406) <1 0 0> <0 1 0> 0.007 220.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.007 140.7
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.010 183.6
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.011 55.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.013 44.0
Al (mp-134) <1 1 1> <0 0 1> 0.021 140.7
Ni (mp-23) <1 0 0> <0 1 0> 0.024 36.7
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.028 91.8
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.033 162.9
MoS2 (mp-1434) <1 0 0> <0 1 1> 0.034 203.6
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.040 55.1
SiC (mp-7631) <1 1 1> <0 0 1> 0.044 246.2
SrTiO3 (mp-4651) <1 1 1> <1 0 1> 0.048 139.0
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.056 162.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.070 183.6
GaP (mp-2490) <1 0 0> <0 1 0> 0.073 91.8
Ni (mp-23) <1 1 1> <1 1 0> 0.074 64.3
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.078 167.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.078 96.4
Ge(Bi3O5)4 (mp-23352) <1 1 0> <0 0 1> 0.084 149.5
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.085 175.9
SiC (mp-11714) <1 0 1> <0 1 0> 0.086 128.5
WS2 (mp-224) <1 0 1> <0 0 1> 0.095 184.7
Mg (mp-153) <1 0 1> <0 0 1> 0.101 131.9
LiF (mp-1138) <1 1 0> <0 0 1> 0.109 70.3
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.117 162.9
GaN (mp-804) <1 0 0> <0 1 1> 0.119 101.8
C (mp-48) <1 0 1> <0 0 1> 0.123 79.1
MoSe2 (mp-1634) <1 1 1> <1 1 1> 0.124 266.5
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.141 91.8
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.143 52.8
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.144 228.6
Ni (mp-23) <1 1 0> <0 0 1> 0.145 17.6
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.147 162.9
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.157 199.9
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.159 73.5
C (mp-48) <1 1 1> <1 0 1> 0.162 166.8
Cu (mp-30) <1 1 1> <0 1 0> 0.163 293.8
GaSe (mp-1943) <1 0 1> <0 0 1> 0.173 272.6
GaN (mp-804) <1 0 1> <0 0 1> 0.179 131.9
GaN (mp-804) <1 1 1> <0 0 1> 0.197 211.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.197 228.6
Te2W (mp-22693) <0 1 1> <0 0 1> 0.206 175.9
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.210 202.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.211 79.1
SiO2 (mp-6930) <1 0 1> <0 0 1> 0.213 35.2
WSe2 (mp-1821) <1 1 0> <1 1 0> 0.217 257.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
325 176 194 0 0 0
176 429 84 0 0 0
194 84 394 0 0 0
0 0 0 65 0 0
0 0 0 0 155 0
0 0 0 0 0 165
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.8 -2.3 0 0 0
-1.8 3 0.2 0 0 0
-2.3 0.2 3.6 0 0 0
0 0 0 15.5 0 0
0 0 0 0 6.4 0
0 0 0 0 0 6.1
Shear Modulus GV
123 GPa
Bulk Modulus KV
228 GPa
Shear Modulus GR
102 GPa
Bulk Modulus KR
228 GPa
Shear Modulus GVRH
112 GPa
Bulk Modulus KVRH
228 GPa
Elastic Anisotropy
1.06
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.0608 0.005 3
CrCoPt2 (mp-570863) 0.0496 0.000 3
LiCa6Ge (mp-12609) 0.0659 0.180 3
GaFeNi2 (mp-1065359) 0.0492 0.066 3
GaCo2Ni (mp-1018060) 0.0570 0.075 3
Cr8Ni50Mo15W2 (mp-767372) 0.1682 0.028 4
CrFeCoNi (mp-1012640) 0.3236 0.118 4
CrFeCoNi (mp-1096923) 0.3597 0.193 4
Rb3Tl (mp-974758) 0.0300 0.115 2
Li3Co (mp-976017) 0.0291 0.329 2
Th3Br (mp-979116) 0.0298 0.617 2
RbPr3 (mp-975253) 0.0298 0.502 2
Nd3Mg (mp-976421) 0.0291 0.053 2
Pr (mp-97) 0.0482 0.008 1
Sm (mp-21377) 0.0490 0.010 1
Th (mp-37) 0.0602 0.000 1
Rb (mp-12628) 0.0474 0.015 1
La (mp-156) 0.0571 0.001 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 Ni_pv
Final Energy/Atom
-7.0896 eV
Corrected Energy
-21.2687 eV
-21.2687 eV = -21.2687 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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User remarks:
  • SQS

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)