material

CaGa2

ID:

mp-11284

DOI:

10.17188/1187707


Tags: Calcium gallium (1/2) Calcium digallium

Material Details

Final Magnetic Moment
0.000 μB

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

Magnetic Ordering
Unknown
Formation Energy / Atom
-0.521 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
4.59 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
InSb (mp-20012) <1 1 1> <0 0 1> 0.000 228.6
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.000 228.6
GaN (mp-804) <0 0 1> <1 0 1> 0.000 188.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 52.7
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.001 133.2
CdTe (mp-406) <1 1 1> <0 0 1> 0.001 228.6
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 228.6
C (mp-48) <1 0 0> <1 1 0> 0.001 57.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.002 70.3
GaAs (mp-2534) <1 1 1> <0 0 1> 0.002 228.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.003 334.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.004 334.1
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.005 199.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.008 158.2
GaP (mp-2490) <1 1 1> <0 0 1> 0.009 52.7
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.010 173.0
SiC (mp-11714) <0 0 1> <0 0 1> 0.010 158.2
Ge (mp-32) <1 1 1> <0 0 1> 0.021 228.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.022 228.6
LiNbO3 (mp-3731) <1 0 1> <1 1 0> 0.023 230.6
KCl (mp-23193) <1 1 1> <0 0 1> 0.025 70.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.026 173.0
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.026 263.5
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.028 70.3
LiTaO3 (mp-3666) <1 0 1> <1 1 0> 0.031 230.6
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.034 166.5
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.035 199.7
CdS (mp-672) <1 0 1> <1 1 0> 0.046 230.6
CsI (mp-614603) <1 1 0> <1 1 0> 0.046 173.0
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.049 150.6
BN (mp-984) <0 0 1> <0 0 1> 0.052 70.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.052 123.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.056 334.1
SiC (mp-7631) <1 0 1> <1 1 1> 0.061 241.1
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.062 115.3
Ni (mp-23) <1 0 0> <1 0 0> 0.063 332.9
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.063 188.2
C (mp-48) <1 1 0> <1 1 0> 0.067 230.6
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.068 299.6
AlN (mp-661) <1 1 0> <1 0 0> 0.072 299.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.072 173.0
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.073 211.0
AlN (mp-661) <1 1 1> <0 0 1> 0.077 228.6
BaTiO3 (mp-5986) <1 0 0> <1 0 1> 0.080 150.6
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.081 173.0
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.082 188.2
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.083 299.6
ZnO (mp-2133) <1 1 0> <0 0 1> 0.088 211.0
BN (mp-984) <1 1 1> <1 1 1> 0.098 241.1
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.099 166.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
108 32 23 -0 0 0
32 108 23 -0 0 0
23 23 66 0 0 0
0 -0 0 53 0 0
0 0 0 0 53 -0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
10.6 -2.6 -2.7 0 0 0
-2.6 10.6 -2.7 0 0 0
-2.7 -2.7 17 0 0 0
0 0 0 18.9 0 0
0 0 0 0 18.9 0
0 0 0 0 0 26.4
Shear Modulus GV
42 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
45 GPa
Shear Modulus GVRH
41 GPa
Bulk Modulus KVRH
47 GPa
Elastic Anisotropy
0.41
Poisson's Ratio
0.16

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
YbLi(CuP)2 (mp-1024988) 0.5605 0.000 4
LiY(CuP)2 (mp-1018791) 0.6015 0.000 4
LiSm(CuP)2 (mp-973019) 0.5996 0.000 4
TbLi(CuP)2 (mp-8220) 0.5987 0.000 4
LiCe(CuP)2 (mp-1018784) 0.5787 0.000 4
MgGa2 (mp-30651) 0.3031 0.009 2
YbGa2 (mp-2178) 0.1885 0.000 2
BaTl2 (mp-30434) 0.1983 0.000 2
SrIn2 (mp-20074) 0.2101 0.000 2
SrTl2 (mp-30877) 0.2529 0.000 2
YGeAu (mp-10098) 0.1107 0.000 3
ScSiAu (mp-9023) 0.1413 0.000 3
DyGeAu (mp-22149) 0.0270 0.000 3
TbGeAu (mp-1019278) 0.1609 0.000 3
HoGeAu (mp-5519) 0.0400 0.000 3
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
30
U Values
--
Pseudopotentials
VASP PAW: Ca_sv Ga_d
Final Energy/Atom
-3.2075 eV
Corrected Energy
-19.2449 eV
-19.2449 eV = -19.2449 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 417217
  • 260645
  • 619278

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)