material

CaGa3Ni2
ID:

mp-11431
DOI:

10.17188/1187825

Tags: Calcium gallium nickel (1/3/2)

Material Details

Final Magnetic Moment
0.016 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
-0.483 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
6.11 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 58898 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

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%)

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 1 0> <0 1 1> 0.015 87.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.017 203.8
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.020 151.6
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.021 285.4
SrTiO3 (mp-4651) <1 0 0> <0 1 1> 0.039 87.3
KCl (mp-23193) <1 1 0> <0 1 1> 0.040 174.6
Te2W (mp-22693) <1 0 0> <1 1 0> 0.041 194.8
Ag (mp-124) <1 0 0> <1 1 0> 0.043 259.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.055 151.6
Au (mp-81) <1 0 0> <1 1 0> 0.066 259.7
LiF (mp-1138) <1 1 0> <0 1 1> 0.071 261.9
Cu (mp-30) <1 1 0> <1 1 0> 0.074 129.8
C (mp-48) <1 0 0> <0 0 1> 0.075 77.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.095 151.6
C (mp-48) <0 0 1> <1 1 0> 0.096 194.8
SiO2 (mp-6930) <1 0 1> <0 1 0> 0.096 244.6
TiO2 (mp-2657) <0 0 1> <0 1 0> 0.097 326.2
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.097 122.3
Ni (mp-23) <1 1 1> <1 0 0> 0.099 252.6
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.099 324.6
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.108 194.8
CdTe (mp-406) <1 1 0> <1 0 1> 0.111 184.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.115 231.6
Ni (mp-23) <1 0 0> <0 1 0> 0.116 122.3
GaAs (mp-2534) <1 1 0> <0 1 0> 0.117 326.2
TbScO3 (mp-31119) <0 1 0> <0 1 1> 0.117 87.3
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.118 81.5
DyScO3 (mp-31120) <0 1 0> <0 1 1> 0.118 87.3
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.119 324.6
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.119 201.7
GaP (mp-2490) <1 0 0> <0 1 0> 0.121 122.3
TiO2 (mp-390) <0 0 1> <0 1 0> 0.121 244.6
InSb (mp-20012) <1 1 0> <1 0 1> 0.121 184.5
NdGaO3 (mp-3196) <1 0 0> <0 1 1> 0.130 87.3
MgF2 (mp-1249) <1 0 1> <0 1 1> 0.131 261.9
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.132 87.3
C (mp-48) <1 1 1> <0 0 1> 0.135 308.8
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.135 276.8
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.136 324.6
BaTiO3 (mp-5986) <0 0 1> <0 1 0> 0.139 285.4
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.141 122.3
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.144 129.8
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.145 231.6
Ge (mp-32) <1 1 0> <0 1 0> 0.146 326.2
ZnO (mp-2133) <1 0 1> <1 1 0> 0.153 194.8
CsI (mp-614603) <1 0 0> <0 1 0> 0.156 122.3
MoS2 (mp-1434) <1 0 1> <0 1 0> 0.159 203.8
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.162 231.6
C (mp-48) <1 0 1> <1 1 0> 0.163 324.6
GaN (mp-804) <1 1 0> <1 0 0> 0.164 202.1
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
155 66 63 0 0 0
66 100 52 0 0 0
63 52 167 0 0 0
0 0 0 42 0 0
0 0 0 0 52 0
0 0 0 0 0 29
Compliance Tensor Sij (10-12Pa-1)
9.5 -5.3 -1.9 0 0 0
-5.3 15 -2.7 0 0 0
-1.9 -2.7 7.5 0 0 0
0 0 0 23.7 0 0
0 0 0 0 19.4 0
0 0 0 0 0 34.5
Shear Modulus GV
41 GPa
Bulk Modulus KV
87 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
82 GPa
Shear Modulus GVRH
39 GPa
Bulk Modulus KVRH
85 GPa
Elastic Anisotropy
0.48
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
HoGa2Pd (mp-982511) 0.6016 0.000 3
TbGa2Pd (mp-972423) 0.5840 0.000 3
EuGa3Co2 (mp-22545) 0.2409 0.000 3
YbFeGe (mp-628705) 0.5993 0.205 3
YGa2Pd (mp-1079075) 0.6092 0.000 3
CeZn3 (mp-640118) 0.5432 0.001 2
BaZn5 (mp-303) 0.6235 0.000 2
Mg4Si3 (mp-1074518) 0.6506 0.175 2
SrZn5 (mp-1435) 0.4955 0.000 2
Mg3Si2 (mp-1075851) 0.6603 0.197 2
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: Ca_sv Ga_d Ni_pv
Final Energy/Atom
-4.2569 eV
Corrected Energy
-51.0826 eV
Uncorrected energy = -51.0826 eV Corrected energy = -51.0826 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 58898
Submitted by
User remarks:
  • Calcium gallium nickel (1/3/2)

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)