material

ZrGa2

ID:

mp-30683

DOI:

10.17188/1205052


Tags: Gallium zirconium (2/1)

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
-0.563 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
7.05 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
Cmmm [65]
Hall
-C 2 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]
GdScO3 (mp-5690) <1 0 1> <1 0 1> 0.004 225.7
Al2O3 (mp-1143) <0 0 1> <0 1 0> 0.008 100.2
MgO (mp-1265) <1 1 1> <0 1 0> 0.009 250.4
BaTiO3 (mp-5986) <1 0 1> <0 1 0> 0.018 116.9
GdScO3 (mp-5690) <0 1 0> <0 1 0> 0.022 133.6
GaN (mp-804) <0 0 1> <0 1 0> 0.030 133.6
Ge (mp-32) <1 0 0> <1 0 1> 0.032 301.0
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.036 317.2
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.036 225.7
Fe3O4 (mp-19306) <1 1 1> <0 1 0> 0.041 250.4
Al2O3 (mp-1143) <1 0 1> <0 1 1> 0.043 329.3
Al2O3 (mp-1143) <1 0 0> <0 0 1> 0.050 313.7
NaCl (mp-22862) <1 1 1> <0 1 0> 0.052 167.0
Al2O3 (mp-1143) <1 1 0> <1 0 0> 0.062 108.2
GaTe (mp-542812) <0 0 1> <0 1 0> 0.067 150.3
Bi2Se3 (mp-541837) <1 0 0> <0 1 0> 0.068 250.4
BN (mp-984) <1 1 0> <1 0 1> 0.069 301.0
Bi2Se3 (mp-541837) <1 0 1> <0 1 0> 0.074 250.4
WS2 (mp-224) <0 0 1> <0 1 0> 0.074 133.6
MoS2 (mp-1434) <0 0 1> <0 1 0> 0.075 133.6
TeO2 (mp-2125) <1 1 1> <0 0 1> 0.079 104.6
GaAs (mp-2534) <1 0 0> <1 0 1> 0.087 301.0
BN (mp-984) <1 0 0> <0 1 0> 0.087 250.4
TeO2 (mp-2125) <0 1 1> <1 1 0> 0.091 226.5
LiAlO2 (mp-3427) <1 1 0> <0 1 0> 0.096 283.8
GaTe (mp-542812) <1 0 0> <0 1 0> 0.108 133.6
TiO2 (mp-390) <1 1 0> <0 1 0> 0.108 317.2
ZnO (mp-2133) <1 0 1> <0 0 1> 0.109 156.8
ZnO (mp-2133) <1 1 1> <0 1 0> 0.112 250.4
Bi2Se3 (mp-541837) <0 0 1> <0 1 0> 0.113 150.3
CdWO4 (mp-19387) <1 0 0> <0 1 1> 0.114 219.5
CdWO4 (mp-19387) <0 1 1> <0 1 0> 0.124 200.4
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.127 133.6
YAlO3 (mp-3792) <1 1 1> <0 1 0> 0.129 317.2
SiC (mp-7631) <1 0 1> <1 1 0> 0.130 283.1
Mg (mp-153) <0 0 1> <0 1 0> 0.147 133.6
CdWO4 (mp-19387) <1 1 0> <0 1 0> 0.163 283.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.171 16.7
GaAs (mp-2534) <1 1 0> <0 1 0> 0.185 233.7
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.185 233.7
SiC (mp-7631) <1 0 0> <0 1 0> 0.200 333.9
CdS (mp-672) <1 0 0> <1 1 0> 0.201 56.6
Ge (mp-32) <1 1 0> <0 1 0> 0.206 233.7
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.210 261.4
TbScO3 (mp-31119) <0 1 0> <0 1 0> 0.211 133.6
SrTiO3 (mp-4651) <1 0 0> <0 1 0> 0.214 133.6
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.215 156.8
Al (mp-134) <1 1 1> <1 0 1> 0.228 225.7
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.231 100.2
KTaO3 (mp-3614) <1 1 1> <1 0 1> 0.239 225.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
175 60 69 0 0 0
60 167 58 0 0 0
69 58 184 0 0 0
0 0 0 66 0 0
0 0 0 0 82 0
0 0 0 0 0 61
Compliance Tensor Sij (10-12Pa-1)
7.2 -1.8 -2.2 0 0 0
-1.8 7.2 -1.6 0 0 0
-2.2 -1.6 6.7 0 0 0
0 0 0 15.1 0 0
0 0 0 0 12.2 0
0 0 0 0 0 16.3
Shear Modulus GV
64 GPa
Bulk Modulus KV
100 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
100 GPa
Shear Modulus GVRH
64 GPa
Bulk Modulus KVRH
100 GPa
Elastic Anisotropy
0.11
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ga_d Zr_sv
Final Energy/Atom
-5.4337 eV
Corrected Energy
-32.6021 eV
-32.6021 eV = -32.6021 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104041

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)