material

CrNi3

ID:

mp-1007974

DOI:

10.17188/1324947


Material Details

Final Magnetic Moment
2.077 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
-0.005 eV

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

Energy Above Hull / Atom
0.012 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
8.49 g/cm3

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

Decomposes To
CrNi2 + Ni
Band Gap
0.062 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
We have not yet calculated a detailed bandstructure for this material
  • 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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 163.5
KCl (mp-23193) <1 1 1> <1 1 1> 0.001 283.1
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.003 21.8
GaN (mp-804) <1 1 0> <1 1 0> 0.010 320.1
ZnO (mp-2133) <0 0 1> <1 1 1> 0.012 65.3
BN (mp-984) <0 0 1> <1 1 1> 0.013 21.8
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.016 75.4
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.016 113.2
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.018 160.0
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.018 196.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.024 71.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.025 87.1
BN (mp-984) <1 0 1> <1 1 0> 0.026 160.0
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.029 88.0
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.044 284.5
WS2 (mp-224) <1 0 0> <1 0 0> 0.047 226.3
SiC (mp-8062) <1 1 1> <1 0 0> 0.055 264.1
Mg (mp-153) <1 1 0> <1 1 0> 0.056 320.1
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.060 62.9
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.064 106.7
Ge (mp-32) <1 1 0> <1 1 0> 0.074 142.3
CaCO3 (mp-3953) <1 1 1> <1 1 1> 0.076 152.5
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.077 62.9
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.078 87.1
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.105 113.2
LaF3 (mp-905) <1 0 0> <1 0 0> 0.110 213.8
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.111 62.9
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.118 113.2
Te2W (mp-22693) <0 1 1> <1 0 0> 0.120 176.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.122 188.6
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.126 75.4
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.126 337.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.136 53.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.139 65.3
ZnSe (mp-1190) <1 1 1> <1 1 0> 0.140 284.5
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.143 62.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.157 142.3
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.160 53.3
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.164 65.3
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.165 142.3
GaSe (mp-1943) <0 0 1> <1 1 1> 0.167 87.1
GaAs (mp-2534) <1 1 1> <1 1 0> 0.172 284.5
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.177 213.8
InP (mp-20351) <1 0 0> <1 0 0> 0.187 314.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.189 21.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.194 160.0
C (mp-66) <1 0 0> <1 0 0> 0.195 12.6
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.199 314.4
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.199 196.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.206 113.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
274 153 153 -0 0 0
153 274 153 0 0 0
153 153 274 0 0 0
-0 0 0 138 0 0
0 0 0 0 138 0
0 0 0 0 0 138
Compliance Tensor Sij (10-12Pa-1)
6.1 -2.2 -2.2 0 0 0
-2.2 6.1 -2.2 0 0 0
-2.2 -2.2 6.1 0 0 0
0 0 0 7.2 0 0
0 0 0 0 7.2 0
0 0 0 0 0 7.2
Shear Modulus GV
107 GPa
Bulk Modulus KV
193 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
193 GPa
Shear Modulus GVRH
99 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.86
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: Cr_pv Ni_pv
Final Energy/Atom
-6.7479 eV
Corrected Energy
-26.9915 eV
-26.9915 eV = -26.9915 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)