material

Zr3Ga2
ID:

mp-30684
DOI:

10.17188/1205053

Tags: Gallium zirconium (2/3)

Material Details

Final Magnetic Moment
0.350 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
-0.544 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
6.80 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
P4/mbm [127]
Hall
-P 4 2ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 104042 from Topological Materials Database
Topological Classification
TI*
Subclassification
NLC†
* Topological insulator
† No Linear Combination of Elementary Band Representations

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]
C (mp-66) <1 0 0> <0 0 1> 0.004 217.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.011 116.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.012 348.0
GaSe (mp-1943) <1 0 0> <1 1 0> 0.020 270.7
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.023 54.4
CsI (mp-614603) <1 0 0> <1 0 0> 0.023 246.1
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.030 108.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.032 77.3
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.038 191.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.038 191.4
GaN (mp-804) <1 1 0> <1 1 0> 0.039 116.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.042 246.1
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.042 304.5
Mg (mp-153) <1 0 0> <1 1 1> 0.056 66.8
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.056 217.7
Mg (mp-153) <1 1 0> <1 1 0> 0.061 116.0
Al (mp-134) <1 1 0> <1 0 0> 0.062 300.8
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.063 246.1
CdTe (mp-406) <1 0 0> <0 0 1> 0.071 217.7
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.073 348.0
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.075 54.7
TePb (mp-19717) <1 0 0> <0 0 1> 0.078 217.7
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.083 348.0
GaN (mp-804) <1 0 0> <1 1 1> 0.084 66.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.092 217.7
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.095 246.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.095 300.8
CdWO4 (mp-19387) <1 1 1> <1 1 0> 0.096 154.7
PbS (mp-21276) <1 1 0> <1 1 0> 0.106 154.7
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.121 108.8
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.145 246.1
Ni (mp-23) <1 1 0> <1 1 0> 0.148 154.7
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.149 304.5
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.149 136.7
Ag (mp-124) <1 0 0> <1 0 0> 0.156 136.7
GaTe (mp-542812) <0 0 1> <1 0 1> 0.164 304.5
GaP (mp-2490) <1 0 0> <1 0 0> 0.165 246.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.165 54.4
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.167 304.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.174 191.4
Te2W (mp-22693) <1 0 1> <1 1 1> 0.186 200.3
SiC (mp-7631) <0 0 1> <1 0 0> 0.193 300.8
InP (mp-20351) <1 1 1> <1 1 0> 0.198 309.3
SiC (mp-11714) <0 0 1> <1 0 0> 0.200 300.8
C (mp-48) <0 0 1> <1 0 0> 0.227 109.4
C (mp-66) <1 1 1> <1 0 0> 0.243 246.1
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.245 328.1
Ni (mp-23) <1 0 0> <0 0 1> 0.254 108.8
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.262 246.1
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.269 191.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
156 82 82 0 0 0
82 203 59 0 0 0
82 59 203 0 0 0
0 0 0 69 0 0
0 0 0 0 81 0
0 0 0 0 0 81
Compliance Tensor Sij (10-12Pa-1)
9.6 -3 -3 0 0 0
-3 6.3 -0.6 0 0 0
-3 -0.6 6.3 0 0 0
0 0 0 14.6 0 0
0 0 0 0 12.3 0
0 0 0 0 0 12.3
Shear Modulus GV
69 GPa
Bulk Modulus KV
112 GPa
Shear Modulus GR
64 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
112 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
La2Pd2Pb (mp-20301) 0.1138 0.000 3
Dy2Ni2Sn (mp-1079840) 0.1434 0.000 3
Er2Ni2Sn (mp-1080713) 0.1187 0.000 3
Ho2Ni2Sn (mp-1078261) 0.1100 0.000 3
Tm2Ni2Sn (mp-1095204) 0.1326 0.000 3
Th3Ge2 (mp-314) 0.1784 0.000 2
Ta3Ga2 (mp-16756) 0.1531 0.000 2
Nb3Ga2 (mp-11393) 0.1436 0.000 2
Hf3Si2 (mp-2105) 0.2377 0.000 2
Nb3Si2 (mp-1078996) 0.2872 0.023 2
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: Zr_sv Ga_d
Final Energy/Atom
-6.8836 eV
Corrected Energy
-68.8364 eV
-68.8364 eV = -68.8364 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 635692
  • 104042
Submitted by
User remarks:
  • Gallium zirconium (2/3)

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)