material

Zr2Ga
ID:

mp-569833
DOI:

10.17188/1275288

Tags: Gallium zirconium (1/2)

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
Non-magnetic
Formation Energy / Atom
-0.466 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
6.79 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
I4/mcm [140]
Hall
-I 4 2c
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]
Ag (mp-124) <1 0 0> <0 0 1> 0.000 224.9
PbS (mp-21276) <1 0 0> <0 0 1> 0.002 179.9
BN (mp-984) <0 0 1> <1 1 0> 0.003 104.1
SiO2 (mp-6930) <0 0 1> <1 0 1> 0.011 174.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.012 110.4
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.025 220.7
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.032 224.9
TeO2 (mp-2125) <1 0 1> <1 0 1> 0.033 232.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.035 90.0
WS2 (mp-224) <1 1 0> <1 1 0> 0.044 156.1
GaTe (mp-542812) <1 0 0> <1 1 0> 0.051 312.2
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.053 220.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.066 257.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.073 156.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.090 224.9
CdS (mp-672) <1 1 1> <1 1 1> 0.102 206.3
ZnO (mp-2133) <1 1 1> <1 0 0> 0.109 220.7
YAlO3 (mp-3792) <0 1 0> <1 1 1> 0.112 275.1
Mg (mp-153) <1 0 0> <1 0 0> 0.114 331.1
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.114 110.4
WS2 (mp-224) <1 1 1> <1 1 0> 0.117 156.1
Mg (mp-153) <0 0 1> <1 1 0> 0.122 52.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.133 220.7
LiF (mp-1138) <1 0 0> <1 0 0> 0.134 331.1
InP (mp-20351) <1 0 0> <0 0 1> 0.143 179.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.144 156.1
NdGaO3 (mp-3196) <0 1 1> <1 1 0> 0.160 52.0
Ni (mp-23) <1 0 0> <0 0 1> 0.167 224.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.172 110.4
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.185 208.1
AlN (mp-661) <1 1 0> <1 0 0> 0.186 110.4
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.190 174.3
C (mp-66) <1 0 0> <1 1 1> 0.200 206.3
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.207 312.2
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.209 220.7
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.209 156.1
C (mp-66) <1 1 1> <1 0 1> 0.218 174.3
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.224 206.3
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.231 183.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.235 257.5
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.237 206.3
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.240 224.9
GaN (mp-804) <1 1 1> <1 0 0> 0.242 183.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.249 260.1
GaN (mp-804) <1 0 0> <1 0 0> 0.250 331.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.252 147.2
Al (mp-134) <1 0 0> <1 0 0> 0.261 331.1
Cu (mp-30) <1 0 0> <1 1 1> 0.264 206.3
TePb (mp-19717) <1 1 0> <1 0 0> 0.275 183.9
Te2Mo (mp-602) <1 1 1> <1 0 1> 0.276 290.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
154 89 89 -0 0 0
89 145 84 0 0 -0
89 84 145 0 0 -0
-0 0 0 49 -0 0
0 0 0 -0 72 -0
0 -0 -0 0 -0 72
Compliance Tensor Sij (10-12Pa-1)
11.7 -4.5 -4.5 0 0 0
-4.5 12.1 -4.3 0 0 0
-4.5 -4.3 12.1 0 0 0
0 0 0 20.4 0 0
0 0 0 0 13.8 0
0 0 0 0 0 13.8
Shear Modulus GV
51 GPa
Bulk Modulus KV
107 GPa
Shear Modulus GR
44 GPa
Bulk Modulus KR
107 GPa
Shear Modulus GVRH
47 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.31

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Zr2Si (mp-1278) 0.1675 0.000 2
Mn2B (mp-20318) 0.1587 0.000 2
Hf2Ge (mp-9939) 0.1536 0.000 2
Th2Au (mp-1629) 0.1512 0.000 2
FeGe2 (mp-21117) 0.1829 0.023 2
Nb4CoSi (mp-10003) 0.3129 0.005 3
Zr4CuP (mp-581733) 0.1696 0.057 3
Nb4SiNi (mp-22396) 0.2826 0.010 3
Nb4FeSi (mp-22312) 0.3487 0.044 3
Nb4CoP (mp-21447) 0.2677 0.043 3
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
63
U Values
--
Pseudopotentials
VASP PAW: Zr_sv Ga_d
Final Energy/Atom
-7.1757 eV
Corrected Energy
-43.0544 eV
-43.0544 eV = -43.0544 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 102806
Submitted by

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)