material

GaCo2Ni

ID:

mp-20551

DOI:

10.17188/1195682


Tags: Cobalt nickel gallium (2/1/1) - L10 Cobalt nickel gallium (2/1/1)

Material Details

Final Magnetic Moment
3.005 μB

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

Magnetic Ordering
FiM
Formation Energy / Atom
-0.124 eV

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

Energy Above Hull / Atom
0.085 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
8.82 g/cm3

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

Decomposes To
GaCo + Ga9Ni13 + Co
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 157788 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy
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%)

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]
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 61.8
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.007 61.8
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.009 105.5
Ni (mp-23) <1 0 0> <0 0 1> 0.015 12.4
TeO2 (mp-2125) <0 1 0> <1 0 0> 0.026 276.8
Cu (mp-30) <1 1 1> <1 0 1> 0.028 90.4
Al (mp-134) <1 1 1> <0 0 1> 0.031 197.8
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.033 111.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.038 111.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.041 224.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.042 197.8
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.043 61.8
LiTaO3 (mp-3666) <1 0 1> <1 0 1> 0.049 307.2
WSe2 (mp-1821) <1 0 0> <1 1 0> 0.052 149.1
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.055 309.0
Ge (mp-32) <1 1 1> <1 0 1> 0.055 289.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.063 224.1
LiNbO3 (mp-3731) <1 0 1> <1 0 1> 0.066 307.2
Ni (mp-23) <1 1 0> <1 0 0> 0.069 52.7
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.069 224.1
SiC (mp-11714) <1 0 1> <1 1 0> 0.070 130.5
CdS (mp-672) <1 1 1> <0 0 1> 0.071 210.2
BaF2 (mp-1029) <1 1 1> <1 0 1> 0.075 271.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.084 61.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.086 224.1
Te2Mo (mp-602) <0 0 1> <1 0 0> 0.095 65.9
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.095 144.6
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.097 224.1
AlN (mp-661) <1 0 0> <1 1 0> 0.098 93.2
PbSe (mp-2201) <1 1 1> <1 0 1> 0.101 271.1
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.104 108.4
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.108 284.3
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.109 72.3
TiO2 (mp-390) <1 0 1> <1 0 0> 0.111 39.5
GaAs (mp-2534) <1 1 1> <1 0 1> 0.111 289.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.112 250.5
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.113 268.4
Te2W (mp-22693) <0 0 1> <1 0 0> 0.114 65.9
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.115 201.3
Fe2O3 (mp-24972) <0 0 1> <1 0 1> 0.117 90.4
BN (mp-984) <0 0 1> <0 0 1> 0.118 86.5
Mg (mp-153) <1 0 1> <0 0 1> 0.119 210.2
Si (mp-149) <1 1 0> <1 0 0> 0.120 250.5
SiC (mp-11714) <1 1 1> <1 0 0> 0.126 276.8
InP (mp-20351) <1 0 0> <1 0 0> 0.131 250.5
PbS (mp-21276) <1 0 0> <1 0 0> 0.131 250.5
Al2O3 (mp-1143) <1 1 1> <1 0 0> 0.139 224.1
GaSb (mp-1156) <1 1 1> <1 0 1> 0.143 271.1
CdWO4 (mp-19387) <0 1 0> <1 1 1> 0.156 134.2
TbScO3 (mp-31119) <0 1 1> <1 1 1> 0.158 268.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
221 188 146 0 0 0
188 221 146 0 0 0
146 146 227 0 0 0
0 0 0 105 0 0
0 0 0 0 105 0
0 0 0 0 0 80
Compliance Tensor Sij (10-12Pa-1)
17.2 -12.7 -2.9 0 0 0
-12.7 17.2 -2.9 0 0 0
-2.9 -2.9 8.1 0 0 0
0 0 0 9.5 0 0
0 0 0 0 9.5 0
0 0 0 0 0 12.4
Shear Modulus GV
71 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
58 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
2.99
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.2718 0.003 3
Cr11Ni40Mo9 (mp-771746) 0.3219 0.029 3
MnGaFe2 (mp-1065753) 0.0278 0.040 3
Cr8Ni50Mo15W2 (mp-767372) 0.3145 0.028 4
CrFeCoNi (mp-1012640) 0.3757 0.057 4
CrFeCoNi (mp-1096923) 0.4176 0.129 4
Th3S (mp-978993) 0.0093 0.751 2
Tl3H (mp-971835) 0.0032 0.409 2
ZnPb3 (mp-971775) 0.0031 0.120 2
RbF3 (mp-975337) 0.0126 0.354 2
Au3Br (mp-984614) 0.0031 0.418 2
Na (mp-974920) 0.0579 0.028 1
Rb (mp-975519) 0.0157 0.054 1
Tl (mp-151) 0.0697 0.024 1
Sn (mp-623511) 0.1084 0.067 1
In (mp-1055994) 0.0381 0.035 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: Ga_d Co Ni_pv
Final Energy/Atom
-5.8809 eV
Corrected Energy
-23.5237 eV
-23.5237 eV = -23.5237 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 157788
  • 169732
Submitted by
User remarks:
  • Cobalt nickel gallium (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)