material

Ga

ID:

mp-142

DOI:

10.17188/1190202


Tags: Gallium Gallium - alpha

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
0.000 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
5.69 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
Cmce [64]
Hall
-C 2bc 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]
Te2Mo (mp-602) <1 1 1> <1 0 0> 0.011 285.0
KCl (mp-23193) <1 1 0> <0 1 1> 0.011 288.0
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.019 246.9
Cu (mp-30) <1 0 0> <0 1 0> 0.019 105.1
YVO4 (mp-19133) <0 0 1> <0 1 0> 0.024 105.1
BN (mp-984) <1 1 0> <1 0 1> 0.027 100.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.038 200.8
Ge(Bi3O5)4 (mp-23352) <1 0 0> <0 1 0> 0.050 105.1
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.052 165.5
ZnSe (mp-1190) <1 0 0> <0 1 1> 0.054 164.6
InAs (mp-20305) <1 0 0> <0 1 0> 0.056 189.2
GaAs (mp-2534) <1 0 0> <0 1 1> 0.059 164.6
ZnTe (mp-2176) <1 0 0> <0 1 0> 0.066 189.2
Ge (mp-32) <1 0 0> <0 1 1> 0.080 164.6
C (mp-48) <1 1 0> <1 0 1> 0.084 100.4
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.090 272.1
BN (mp-984) <1 1 1> <1 0 1> 0.091 100.4
CdWO4 (mp-19387) <0 0 1> <0 0 1> 0.091 247.6
Al (mp-134) <1 0 0> <0 1 1> 0.094 82.3
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.097 178.1
MgO (mp-1265) <1 0 0> <0 1 1> 0.097 164.6
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.110 282.9
LiF (mp-1138) <1 0 0> <0 1 1> 0.114 82.3
Fe2O3 (mp-24972) <1 1 0> <0 1 1> 0.114 123.4
AlN (mp-661) <0 0 1> <0 0 1> 0.118 212.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.119 100.4
GaN (mp-804) <1 1 1> <1 1 1> 0.122 272.1
AlN (mp-661) <1 1 1> <0 0 1> 0.123 318.3
KTaO3 (mp-3614) <1 0 0> <0 1 1> 0.132 82.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.133 249.3
Au (mp-81) <1 1 1> <0 0 1> 0.139 212.2
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.144 106.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.147 141.5
TiO2 (mp-390) <1 0 0> <1 0 1> 0.147 150.6
TiO2 (mp-390) <0 0 1> <0 0 1> 0.147 176.8
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.150 246.9
Ni (mp-23) <1 1 0> <1 0 1> 0.157 301.2
LiTaO3 (mp-3666) <0 0 1> <0 1 1> 0.159 164.6
LiNbO3 (mp-3731) <0 0 1> <0 1 1> 0.162 164.6
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.165 163.3
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.169 315.4
NaCl (mp-22862) <1 0 0> <0 1 1> 0.171 164.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.172 176.8
GaP (mp-2490) <1 1 1> <0 0 1> 0.174 106.1
Si (mp-149) <1 0 0> <0 0 1> 0.179 176.8
SiC (mp-7631) <1 0 1> <0 0 1> 0.180 141.5
Ag (mp-124) <1 1 1> <0 0 1> 0.183 212.2
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.183 320.6
CdSe (mp-2691) <1 0 0> <0 1 0> 0.184 189.2
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.184 326.5
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)
(100) 0.48, 0.03 0.07
(210) 0.49, 0.03 0.13
(102) 0.55, 0.03 0.10
(111) 0.56, 0.03 0.39
(001) 0.57, 0.04 0.07
(120) 0.58, 0.04 0.25
(201) 0.58, 0.04 0.00
(101) 0.59, 0.04 0.00
(010) 0.86, 0.05 0.00

Average (area-fraction-weighted) surface energy:
     γ = 0.55, 0.03

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
91 22 31 0 0 0
22 116 26 0 0 0
31 26 84 0 0 0
0 0 0 29 0 0
0 0 0 0 38 0
0 0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
12.7 -1.4 -4.2 0 0 0
-1.4 9.4 -2.4 0 0 0
-4.2 -2.4 14.1 0 0 0
0 0 0 34.4 0 0
0 0 0 0 26 0
0 0 0 0 0 27.4
Shear Modulus GV
35 GPa
Bulk Modulus KV
50 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
35 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
0.15
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Ga_d
Final Energy/Atom
-3.0308 eV
Corrected Energy
-12.1233 eV
-12.1233 eV = -12.1233 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 109032
  • 52271
  • 151376
  • 654170
  • 634203
  • 43388
  • 634202

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)