material

ZrGe2

ID:

mp-2430

DOI:

10.17188/1200023


Tags: Zirconium germanide (1/2) Zirconium germanium (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
Unknown
Formation Energy / Atom
-0.598 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
Cmcm [63]
Hall
-C 2c 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]
ZrO2 (mp-2858) <0 1 0> <1 1 1> 0.010 83.5
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.015 249.7
AlN (mp-661) <1 0 1> <1 1 0> 0.022 179.2
GaAs (mp-2534) <1 0 0> <0 1 0> 0.025 132.2
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.027 132.2
Cu (mp-30) <1 0 0> <0 1 0> 0.028 117.5
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.029 279.1
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.034 308.5
AlN (mp-661) <0 0 1> <0 1 0> 0.035 161.6
PbSe (mp-2201) <1 1 0> <1 0 1> 0.046 164.5
Ge (mp-32) <1 0 0> <0 1 0> 0.048 132.2
GaSb (mp-1156) <1 1 0> <1 0 1> 0.055 164.5
Ni (mp-23) <1 1 0> <0 1 0> 0.055 279.1
C (mp-48) <1 0 1> <0 1 0> 0.056 220.3
AlN (mp-661) <1 1 0> <1 0 1> 0.062 82.2
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.069 173.7
CdSe (mp-2691) <1 1 0> <1 0 1> 0.069 164.5
DyScO3 (mp-31120) <1 0 1> <0 1 0> 0.070 220.3
LaAlO3 (mp-2920) <1 1 0> <1 0 1> 0.071 246.7
CdTe (mp-406) <1 1 0> <1 0 1> 0.076 246.7
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.077 73.4
InSb (mp-20012) <1 1 0> <1 0 1> 0.090 246.7
LiF (mp-1138) <1 0 0> <0 1 0> 0.098 132.2
TiO2 (mp-390) <1 0 0> <0 1 0> 0.107 73.4
TiO2 (mp-390) <1 1 0> <0 1 0> 0.109 264.4
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.114 132.2
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.115 249.7
ZnO (mp-2133) <1 0 1> <0 1 0> 0.120 220.3
Cu (mp-30) <1 1 0> <1 0 1> 0.136 164.5
YAlO3 (mp-3792) <1 0 1> <0 1 0> 0.144 146.9
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.148 293.8
Al (mp-134) <1 0 0> <0 1 0> 0.149 132.2
MgO (mp-1265) <1 0 0> <0 1 0> 0.157 73.4
YVO4 (mp-19133) <1 0 0> <0 1 0> 0.160 279.1
GaSe (mp-1943) <1 0 1> <0 1 0> 0.161 279.1
TbScO3 (mp-31119) <1 0 1> <0 1 0> 0.162 220.3
SiC (mp-7631) <1 1 0> <1 0 1> 0.164 82.2
C (mp-66) <1 1 0> <1 0 1> 0.165 164.5
TiO2 (mp-390) <0 0 1> <0 1 0> 0.168 14.7
TePb (mp-19717) <1 1 0> <1 0 1> 0.169 246.7
SiC (mp-11714) <1 1 0> <1 0 1> 0.170 164.5
LiGaO2 (mp-5854) <1 0 0> <0 1 0> 0.179 176.3
BN (mp-984) <1 0 0> <0 1 0> 0.181 58.8
GaN (mp-804) <0 0 1> <0 1 0> 0.197 161.6
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.197 231.6
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.202 82.2
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.202 246.7
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.206 246.7
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.208 164.5
Mg (mp-153) <1 0 0> <0 1 0> 0.215 220.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 63 79 0 0 0
63 170 58 0 0 0
79 58 215 0 0 0
0 0 0 73 0 0
0 0 0 0 105 0
0 0 0 0 0 70
Compliance Tensor Sij (10-12Pa-1)
6.8 -1.8 -2 0 0 0
-1.8 7 -1.2 0 0 0
-2 -1.2 5.7 0 0 0
0 0 0 13.6 0 0
0 0 0 0 9.6 0
0 0 0 0 0 14.2
Shear Modulus GV
74 GPa
Bulk Modulus KV
108 GPa
Shear Modulus GR
71 GPa
Bulk Modulus KR
106 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
107 GPa
Elastic Anisotropy
0.24
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Ge_d Zr_sv
Final Energy/Atom
-6.5299 eV
Corrected Energy
-39.1796 eV
-39.1796 eV = -39.1796 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 16696
  • 56054

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)