material

ZrGa

ID:

mp-30682

DOI:

10.17188/1205051


Tags: Gallium zirconium (1/1)

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
-0.633 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
6.85 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.000 30.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.004 136.5
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.010 30.3
GdScO3 (mp-5690) <0 1 1> <0 0 1> 0.013 272.9
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.015 160.4
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.020 257.8
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.022 114.4
WS2 (mp-224) <0 0 1> <1 1 1> 0.022 114.4
Mg (mp-153) <0 0 1> <1 1 1> 0.025 114.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.031 197.1
GdScO3 (mp-5690) <1 1 1> <0 0 1> 0.047 288.1
InAs (mp-20305) <1 0 0> <0 0 1> 0.055 75.8
GaN (mp-804) <1 1 0> <0 0 1> 0.060 348.7
C (mp-66) <1 1 0> <0 0 1> 0.064 379.0
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.070 60.6
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.070 75.8
Te2W (mp-22693) <0 0 1> <0 0 1> 0.090 333.6
Si (mp-149) <1 1 0> <0 0 1> 0.091 212.3
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.093 212.3
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.096 227.4
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.098 226.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.101 333.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.104 318.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.108 272.9
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.117 136.5
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.119 197.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.120 166.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.122 75.8
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.124 121.3
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.132 151.6
Au (mp-81) <1 1 1> <1 0 0> 0.157 240.6
Si (mp-149) <1 0 0> <0 0 1> 0.158 30.3
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.161 318.4
GaP (mp-2490) <1 1 0> <0 0 1> 0.166 212.3
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.169 318.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.169 30.3
Ag (mp-124) <1 1 1> <1 0 0> 0.177 240.6
Ni (mp-23) <1 0 0> <0 0 1> 0.178 60.6
Ag (mp-124) <1 0 0> <0 0 1> 0.184 136.5
BN (mp-984) <1 0 0> <0 0 1> 0.194 212.3
TbScO3 (mp-31119) <1 1 1> <0 0 1> 0.199 288.1
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.223 288.1
C (mp-48) <1 1 1> <0 0 1> 0.225 303.2
SiC (mp-7631) <1 0 1> <0 0 1> 0.230 242.6
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.232 288.1
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.238 212.3
DyScO3 (mp-31120) <0 1 1> <0 0 1> 0.238 272.9
Ag (mp-124) <1 1 0> <1 0 0> 0.271 240.6
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.278 242.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 0.278 318.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 87 56 0 0 0
87 188 56 0 0 0
56 56 255 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 128
Compliance Tensor Sij (10-12Pa-1)
6.9 -2.9 -0.9 0 0 0
-2.9 6.9 -0.9 0 0 0
-0.9 -0.9 4.3 0 0 0
0 0 0 17.2 0 0
0 0 0 0 17.2 0
0 0 0 0 0 7.8
Shear Modulus GV
78 GPa
Bulk Modulus KV
114 GPa
Shear Modulus GR
69 GPa
Bulk Modulus KR
114 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
114 GPa
Elastic Anisotropy
0.66
Poisson's Ratio
0.23

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
-6.4225 eV
Corrected Energy
-51.3800 eV
-51.3800 eV = -51.3800 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104039

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)