material

Ga

ID:

mp-10021

DOI:

10.17188/1184828


Tags: Gallium - beta Gallium

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
0.005 eV

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

Energy Above Hull / Atom
0.005 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
6.09 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

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]
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.001 86.7
Ag (mp-124) <1 0 0> <1 1 0> 0.001 86.7
CdSe (mp-2691) <1 0 0> <1 1 0> 0.001 115.6
SiC (mp-7631) <1 0 0> <0 1 0> 0.003 94.0
SiC (mp-11714) <1 0 0> <0 1 0> 0.003 94.0
Au (mp-81) <1 0 0> <1 1 0> 0.004 86.7
GaSb (mp-1156) <1 0 0> <1 1 0> 0.005 115.6
SiC (mp-8062) <1 0 0> <1 1 0> 0.006 57.8
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.007 111.1
TePb (mp-19717) <1 0 0> <1 1 0> 0.009 86.7
Fe2O3 (mp-24972) <1 1 0> <0 0 1> 0.011 122.5
Au (mp-81) <1 1 0> <1 0 1> 0.011 73.8
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.012 76.9
TiO2 (mp-390) <1 0 0> <0 1 0> 0.012 111.1
PbSe (mp-2201) <1 0 0> <1 1 0> 0.013 115.6
TiO2 (mp-2657) <1 1 0> <0 1 0> 0.013 136.7
Fe2O3 (mp-24972) <1 0 0> <0 1 0> 0.013 213.6
GaTe (mp-542812) <1 0 1> <0 1 0> 0.013 196.5
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.014 202.3
CdS (mp-672) <1 1 0> <0 1 0> 0.015 299.0
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.016 138.0
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.017 138.0
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.017 115.6
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.017 239.2
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.019 111.1
Al2O3 (mp-1143) <1 1 1> <0 0 1> 0.021 220.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.021 82.8
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 0.022 248.5
CdTe (mp-406) <1 1 0> <1 0 0> 0.022 248.5
InAs (mp-20305) <1 0 0> <1 1 0> 0.022 115.6
Ag (mp-124) <1 1 0> <1 0 1> 0.022 73.8
InSb (mp-20012) <1 1 0> <1 0 0> 0.023 248.5
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.024 28.9
CsI (mp-614603) <1 0 0> <0 1 0> 0.025 307.6
Fe2O3 (mp-24972) <1 1 1> <1 0 0> 0.027 248.5
Al2O3 (mp-1143) <1 0 1> <0 1 0> 0.027 264.8
Au (mp-81) <1 1 1> <0 1 0> 0.028 273.4
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.029 307.6
Cu (mp-30) <1 1 0> <1 0 0> 0.029 55.2
GaTe (mp-542812) <1 0 -1> <0 1 0> 0.029 76.9
BaF2 (mp-1029) <1 1 1> <1 0 0> 0.031 138.0
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.033 162.3
AlN (mp-661) <0 0 1> <1 1 1> 0.038 75.8
NdGaO3 (mp-3196) <1 0 0> <0 1 0> 0.038 264.8
PbSe (mp-2201) <1 1 0> <1 0 0> 0.039 55.2
GaN (mp-804) <0 0 1> <0 0 1> 0.039 98.0
SrTiO3 (mp-4651) <0 0 1> <0 1 0> 0.040 153.8
LaF3 (mp-905) <1 0 0> <0 1 0> 0.041 162.3
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.042 289.0
Ga2O3 (mp-886) <0 1 0> <0 1 0> 0.042 281.9
Up to 50 entries displayed.
minimal coincident interface area.

Surfaces

Reference for surface energies and properties: Periodic Table of Wulff Shapes
Miller Indices
(hkl)
Surface Energy
(J/m2, eV/Å2)
Area Fraction Structure
(CIF)
(010) 0.37, 0.02 0.23
(021) 0.40, 0.03 0.30
(201) 0.41, 0.03 0.29
(012) 0.44, 0.03 0.06
(110) 0.45, 0.03 0.09
(011) 0.45, 0.03 0.00
(001) 0.45, 0.03 0.00
(211) 0.48, 0.03 0.00
(221) 0.48, 0.03 0.02
(210) 0.49, 0.03 0.00
(100) 0.49, 0.03 0.00
(122) 0.50, 0.03 0.01
(120) 0.50, 0.03 0.00
(112) 0.51, 0.03 0.00
(102) 0.52, 0.03 0.00
(212) 0.53, 0.03 0.00
(111) 0.53, 0.03 0.00
(101) 0.53, 0.03 0.00
(121) 0.56, 0.03 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.41, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
69 35 37 0 0 0
35 78 41 0 0 0
37 41 70 0 0 0
0 0 0 20 0 0
0 0 0 0 5 0
0 0 0 0 0 30
Compliance Tensor Sij (10-12Pa-1)
21.6 -5.2 -8.5 0 0 0
-5.2 19.6 -8.5 0 0 0
-8.5 -8.5 23.8 0 0 0
0 0 0 50.3 0 0
0 0 0 0 210.2 0
0 0 0 0 0 32.9
Shear Modulus GV
18 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
12 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
15 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
2.38
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
180
U Values
--
Pseudopotentials
VASP PAW: Ga_d
Final Energy/Atom
-3.0260 eV
Corrected Energy
-6.0521 eV
-6.0521 eV = -6.0521 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 43539
  • 23247

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)