material

ZrGeTe

ID:

mp-3208

DOI:

10.17188/1206089


Tags: Zirconium germanide(-II) telluride Zirconium germanide telluride (1/1/1)

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
NM
Formation Energy / Atom
-0.785 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
7.12 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/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 15575 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES
Crossing Type
Line
* Semimetal
Enforced Semimetal with Line or Plane degeneracy
Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.004 131.6
LaAlO3 (mp-2920) <1 0 1> <1 1 0> 0.005 150.9
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.011 284.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.012 73.1
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.016 177.8
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.017 201.2
GaAs (mp-2534) <1 0 0> <0 0 1> 0.018 131.6
LaAlO3 (mp-2920) <0 0 1> <1 1 0> 0.023 50.3
CdTe (mp-406) <1 1 1> <1 1 0> 0.026 150.9
C (mp-48) <1 0 1> <0 0 1> 0.027 219.3
Cu (mp-30) <1 0 0> <0 0 1> 0.029 117.0
TiO2 (mp-390) <1 1 0> <0 0 1> 0.032 263.2
SiC (mp-11714) <1 1 0> <1 0 1> 0.033 269.2
InSb (mp-20012) <1 1 1> <1 1 0> 0.035 150.9
C (mp-48) <0 0 1> <1 1 0> 0.039 100.6
GaSe (mp-1943) <1 0 0> <0 0 1> 0.042 204.7
AlN (mp-661) <0 0 1> <1 1 0> 0.044 50.3
LiF (mp-1138) <1 1 1> <1 0 1> 0.045 115.4
Al (mp-134) <1 0 0> <0 0 1> 0.052 131.6
MgO (mp-1265) <1 0 0> <0 0 1> 0.058 73.1
InSb (mp-20012) <1 1 0> <1 0 0> 0.063 248.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.065 14.6
Ge (mp-32) <1 0 0> <0 0 1> 0.066 131.6
SiC (mp-7631) <1 0 0> <1 0 0> 0.070 142.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.073 277.8
CdTe (mp-406) <1 1 0> <1 0 0> 0.073 248.9
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.077 251.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.085 248.9
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.085 284.5
C (mp-66) <1 1 1> <1 0 1> 0.089 269.2
LaAlO3 (mp-2920) <1 1 1> <1 0 0> 0.090 248.9
C (mp-48) <1 1 1> <0 0 1> 0.094 336.3
SiC (mp-8062) <1 1 1> <1 1 0> 0.097 100.6
MoSe2 (mp-1634) <1 0 0> <1 0 1> 0.101 153.8
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.103 269.2
TeO2 (mp-2125) <1 0 1> <0 0 1> 0.106 307.1
TePb (mp-19717) <1 1 1> <1 1 0> 0.111 150.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.114 131.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.116 50.3
AlN (mp-661) <1 0 1> <1 0 1> 0.122 307.6
SiC (mp-11714) <0 0 1> <1 1 0> 0.125 50.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.126 251.5
SiC (mp-11714) <1 1 1> <0 0 1> 0.130 277.8
SiC (mp-7631) <1 1 1> <0 0 1> 0.134 248.6
CeO2 (mp-20194) <1 1 1> <1 0 1> 0.136 153.8
Cu (mp-30) <1 1 1> <1 0 1> 0.136 269.2
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.137 192.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.138 131.6
LiGaO2 (mp-5854) <1 0 1> <1 1 1> 0.139 314.3
Si (mp-149) <1 1 1> <1 0 1> 0.143 153.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
165 46 46 0 0 0
46 165 46 0 0 0
46 46 44 0 0 0
0 0 0 55 0 0
0 0 0 0 55 0
0 0 0 0 0 90
Compliance Tensor Sij (10-12Pa-1)
8.6 0.2 -9.2 0 0 0
0.2 8.6 -9.2 0 0 0
-9.2 -9.2 42.3 0 0 0
0 0 0 18.3 0 0
0 0 0 0 18.3 0
0 0 0 0 0 11.1
Shear Modulus GV
56 GPa
Bulk Modulus KV
72 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
44 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
58 GPa
Elastic Anisotropy
4.08
Poisson's Ratio
0.20

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Ca4Sb2S (mp-35269) 0.5716 0.071 3
SmClF (mp-608254) 0.3035 0.239 3
HfSiSe (mp-13962) 0.3504 0.000 3
ZrSiSe (mp-4628) 0.3767 0.000 3
ZrSiTe (mp-19917) 0.4439 0.000 3
MnSe (mp-604910) 0.6323 0.105 2
CuI (mp-22863) 0.6345 0.013 2
CuBr (mp-22917) 0.6704 0.002 2
FeSe (mp-1063876) 0.5780 0.000 2
CrSe (mp-604915) 0.6718 0.140 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 Ge_d Te
Final Energy/Atom
-6.2209 eV
Corrected Energy
-37.3251 eV
-37.3251 eV = -37.3251 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 15575
  • 25740
Submitted by
User remarks:
  • Zirconium germanide(-II) telluride

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)