material

Ga
ID:

mp-569423
DOI:

10.17188/1275091

Tags: High pressure experimental phase Gallium - 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
NM
Formation Energy / Atom
0.011 eV

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

Energy Above Hull / Atom
0.011 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
6.16 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
I43d [220]
Hall
I 4bd 2c 3
Point Group
43m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 12173 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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]
SiC (mp-11714) <0 0 1> <1 1 1> 0.000 256.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.000 296.6
SiC (mp-7631) <0 0 1> <1 1 1> 0.000 256.8
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.001 192.6
Au (mp-81) <1 0 0> <1 0 0> 0.002 296.6
GaAs (mp-2534) <1 0 0> <1 0 0> 0.004 296.6
Ni (mp-23) <1 1 1> <1 1 1> 0.005 64.2
AlN (mp-661) <0 0 1> <1 0 0> 0.005 296.6
Ni (mp-23) <1 1 0> <1 1 0> 0.005 52.4
C (mp-66) <1 0 0> <1 0 0> 0.006 333.6
C (mp-48) <0 0 1> <1 1 1> 0.010 256.8
LaF3 (mp-905) <1 0 0> <1 1 1> 0.016 321.1
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.017 256.8
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.018 256.8
Ag (mp-124) <1 0 0> <1 0 0> 0.019 296.6
Ge (mp-32) <1 0 0> <1 0 0> 0.019 296.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.020 148.3
Si (mp-149) <1 0 0> <1 0 0> 0.022 148.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.027 157.3
ZnO (mp-2133) <0 0 1> <1 1 0> 0.029 262.1
Al (mp-134) <1 1 0> <1 1 0> 0.029 209.7
Al (mp-134) <1 0 0> <1 0 0> 0.031 148.3
GaN (mp-804) <1 0 0> <1 0 0> 0.032 185.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.036 222.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.037 209.7
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.037 296.6
WS2 (mp-224) <0 0 1> <1 0 0> 0.039 185.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.039 185.4
CdWO4 (mp-19387) <1 0 0> <1 1 0> 0.041 157.3
BN (mp-984) <0 0 1> <1 0 0> 0.042 259.5
LiF (mp-1138) <1 1 1> <1 1 1> 0.042 256.8
Al2O3 (mp-1143) <0 0 1> <1 1 1> 0.043 256.8
LiF (mp-1138) <1 1 0> <1 1 0> 0.043 209.7
C (mp-66) <1 1 1> <1 0 0> 0.044 111.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.045 148.3
Mg (mp-153) <0 0 1> <1 0 0> 0.046 185.4
Mg (mp-153) <1 1 0> <1 1 0> 0.047 314.6
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.048 111.2
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.051 209.7
CdS (mp-672) <0 0 1> <1 0 0> 0.055 185.4
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.058 209.7
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.060 148.3
BN (mp-984) <1 0 1> <1 0 0> 0.062 222.4
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.062 256.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.063 259.5
Ni (mp-23) <1 0 0> <1 1 0> 0.064 262.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.071 192.6
TiO2 (mp-390) <1 0 1> <1 1 0> 0.071 157.3
Mg (mp-153) <1 0 0> <1 0 0> 0.072 185.4
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.074 259.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
68 39 39 0 0 0
39 68 39 0 0 0
39 39 68 0 0 0
0 0 0 4 0 0
0 0 0 0 4 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
25.6 -9.4 -9.4 0 0 0
-9.4 25.6 -9.4 0 0 0
-9.4 -9.4 25.6 0 0 0
0 0 0 222.7 0 0
0 0 0 0 222.7 0
0 0 0 0 0 222.7
Shear Modulus GV
8 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
6 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
7 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
1.80
Poisson's Ratio
0.43

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CeAgAs2 (mp-672195) 0.5969 0.003 3
CeAgAs2 (mp-20384) 0.5389 0.000 3
CeAgAs2 (mp-985705) 0.5059 0.000 3
NdAgAs2 (mp-10816) 0.7106 0.005 3
YAgSb2 (mp-1078739) 0.7447 0.000 3
SmCuSeF (mp-22392) 0.5239 0.391 4
TiCuGeAs (mp-1078472) 0.5631 0.046 4
ZrCuSiAs (mp-9929) 0.6111 0.000 4
TiCuSiAs (mp-1080455) 0.4983 0.012 4
HfCuSiAs (mp-1079332) 0.5709 0.000 4
Na (mp-1079952) 0.6912 0.086 1
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
None
U Values
--
Pseudopotentials
VASP PAW: Ga_d
Final Energy/Atom
-3.0168 eV
Corrected Energy
-18.1005 eV
-18.1005 eV = -18.1005 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 12173
Submitted by
User remarks:
  • High pressure experimental phase
  • Gallium - II

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)