material

BaGa2

ID:

mp-1219

DOI:

10.17188/1188645


Tags: Barium gallium (1/2) Barium gallide (1/2) Barium 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
-0.471 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
5.16 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
P6/mmm [191]
Hall
-P 6 2
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]
TePb (mp-19717) <1 1 1> <0 0 1> 0.002 223.6
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.005 17.2
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.005 68.8
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.006 51.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 223.6
C (mp-48) <0 0 1> <0 0 1> 0.007 68.8
Si (mp-149) <1 1 1> <0 0 1> 0.007 51.6
KP(HO2)2 (mp-23959) <0 1 0> <1 1 1> 0.010 304.6
Si (mp-149) <1 0 0> <1 1 0> 0.011 119.9
CeO2 (mp-20194) <1 0 0> <1 1 0> 0.012 119.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.018 68.8
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.020 304.6
SiC (mp-7631) <1 0 1> <1 1 0> 0.031 239.8
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.037 207.7
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.042 201.5
GaN (mp-804) <1 0 1> <1 1 1> 0.043 304.6
TiO2 (mp-390) <1 0 1> <1 0 0> 0.045 276.9
Bi2Te3 (mp-34202) <1 0 0> <0 0 1> 0.051 137.6
CdS (mp-672) <1 1 0> <1 1 1> 0.051 348.1
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.059 206.4
GaP (mp-2490) <1 0 0> <1 1 0> 0.064 119.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.067 115.4
Cu (mp-30) <1 1 1> <0 0 1> 0.071 68.8
C (mp-48) <1 0 0> <0 0 1> 0.071 172.0
YAlO3 (mp-3792) <0 1 1> <1 1 0> 0.073 239.8
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.074 130.5
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.081 217.5
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.082 276.9
ZnO (mp-2133) <1 0 1> <0 0 1> 0.083 258.0
GaN (mp-804) <1 1 0> <1 0 0> 0.088 115.4
SiC (mp-11714) <1 0 1> <1 1 0> 0.092 159.9
GaSe (mp-1943) <1 0 1> <1 1 0> 0.097 279.7
PbSe (mp-2201) <1 1 0> <0 0 1> 0.099 275.2
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.102 119.9
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.103 319.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.103 119.9
AlN (mp-661) <1 0 0> <1 1 1> 0.107 174.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.108 159.9
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.109 138.4
GaSb (mp-1156) <1 1 0> <0 0 1> 0.110 275.2
C (mp-48) <1 1 0> <1 1 0> 0.110 199.8
Mg (mp-153) <1 0 0> <1 0 0> 0.118 115.4
CdWO4 (mp-19387) <1 0 0> <1 0 0> 0.120 92.3
CdSe (mp-2691) <1 1 0> <0 0 1> 0.123 275.2
NdGaO3 (mp-3196) <1 0 1> <1 1 1> 0.125 217.5
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.127 275.2
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.128 223.6
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.129 300.0
AlN (mp-661) <1 1 0> <1 1 1> 0.132 348.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.143 261.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
75 27 13 0 0 0
27 75 13 0 0 0
13 13 64 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 24
Compliance Tensor Sij (10-12Pa-1)
15.6 -5.3 -2.1 0 0 0
-5.3 15.6 -2.1 0 0 0
-2.1 -2.1 16.4 0 0 0
0 0 0 45.4 0 0
0 0 0 0 45.4 0
0 0 0 0 0 41.8
Shear Modulus GV
24 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
24 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
24 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
0.10
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
40
U Values
--
Pseudopotentials
VASP PAW: Ga_d Ba_sv
Final Energy/Atom
-3.1341 eV
Corrected Energy
-9.4023 eV
-9.4023 eV = -9.4023 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150472
  • 58649
  • 417213
  • 246238

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)