material

Ga

ID:

mp-140

DOI:

10.17188/1189870


Tags: Gallium - III, HP Gallium - HP II

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
0.019 eV

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

Energy Above Hull / Atom
0.019 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
6.08 g/cm3

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

Decomposes To
Ga
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
I4/mmm [139]
Hall
-I 4 2
Point Group
4/mmm
Crystal System
tetragonal

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]
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.001 227.0
InP (mp-20351) <1 1 1> <1 0 0> 0.006 122.5
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.006 258.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.006 269.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.007 195.7
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.009 269.4
LiNbO3 (mp-3731) <1 0 1> <1 1 1> 0.009 311.6
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.009 145.4
CdWO4 (mp-19387) <1 1 1> <1 1 1> 0.010 103.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.010 62.6
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.014 305.2
C (mp-48) <1 1 0> <0 0 1> 0.016 133.0
InP (mp-20351) <1 0 0> <0 0 1> 0.017 70.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.019 156.5
BN (mp-984) <1 0 1> <0 0 1> 0.020 140.9
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.024 39.1
CdS (mp-672) <1 0 1> <0 0 1> 0.024 195.7
Te2W (mp-22693) <0 1 1> <1 0 1> 0.025 235.4
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.025 227.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.025 39.1
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.027 242.6
LiNbO3 (mp-3731) <1 1 1> <0 0 1> 0.027 258.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.028 108.9
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.029 115.5
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.029 31.3
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.029 145.4
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.030 187.0
PbS (mp-21276) <1 1 0> <1 0 0> 0.031 204.1
SiC (mp-11714) <0 0 1> <1 0 0> 0.031 108.9
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.034 230.9
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.037 54.4
GaTe (mp-542812) <0 0 1> <0 0 1> 0.039 305.2
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.039 117.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.040 62.6
ZnO (mp-2133) <1 0 1> <0 0 1> 0.040 180.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.041 281.7
GaSb (mp-1156) <1 0 0> <0 0 1> 0.041 39.1
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.041 305.2
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.041 78.3
Au (mp-81) <1 0 0> <0 0 1> 0.043 70.4
SiO2 (mp-6930) <1 0 0> <1 1 1> 0.046 83.1
LiTaO3 (mp-3666) <1 1 1> <1 0 0> 0.047 258.5
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.047 54.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.048 217.7
GaN (mp-804) <0 0 1> <1 0 0> 0.049 27.2
SiC (mp-11714) <1 1 1> <1 1 0> 0.049 327.1
Te2W (mp-22693) <0 0 1> <1 1 0> 0.051 134.7
AlN (mp-661) <0 0 1> <1 0 0> 0.051 108.9
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.052 176.9
WS2 (mp-224) <1 0 0> <1 0 0> 0.052 136.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
67 36 45 -0 0 0
36 67 45 0 0 0
45 45 60 -0 0 0
-0 0 -0 3 -0 0
0 0 0 -0 3 0
0 0 0 0 0 9
Compliance Tensor Sij (10-12Pa-1)
30.9 -1.8 -22 0 0 0
-1.8 30.9 -22 0 0 0
-22 -22 50.1 0 0 0
0 0 0 317.9 0 0
0 0 0 0 317.9 0
0 0 0 0 0 113
Shear Modulus GV
7 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
2.17
Poisson's Ratio
0.44

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
258
U Values
--
Pseudopotentials
VASP PAW: Ga_d
Final Energy/Atom
-3.0118 eV
Corrected Energy
-3.0118 eV
-3.0118 eV = -3.0118 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 12174
  • 42663

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)