material

Zr2Fe3Ge

ID:

mp-21040

DOI:

10.17188/1196301


Tags: Iron zirconium germanium (3/2/1)

Material Details

Final Magnetic Moment
8.120 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
-0.451 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
7.82 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.013 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
BN (mp-984) <0 0 1> <0 0 1> 0.000 21.9
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 65.6
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.000 196.8
AlN (mp-661) <0 0 1> <0 0 1> 0.002 262.4
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.004 21.9
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.005 214.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.007 329.7
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.007 284.3
KCl (mp-23193) <1 1 1> <0 0 1> 0.010 284.3
BN (mp-984) <1 0 1> <0 0 1> 0.020 240.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.022 196.8
MgO (mp-1265) <1 1 1> <0 0 1> 0.041 284.3
C (mp-66) <1 0 0> <1 0 1> 0.046 140.0
SiC (mp-8062) <1 0 0> <0 0 1> 0.058 153.1
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.059 285.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.061 285.6
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.062 164.9
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.065 82.4
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.065 142.8
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.066 284.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.071 65.6
C (mp-48) <0 0 1> <0 0 1> 0.075 196.8
InAs (mp-20305) <1 1 0> <1 1 0> 0.075 214.2
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.083 196.8
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.084 262.4
LiF (mp-1138) <1 1 1> <0 0 1> 0.085 87.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.090 65.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.093 87.5
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.093 214.2
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.100 285.6
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.102 153.1
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.105 288.5
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.106 214.2
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.106 87.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.110 21.9
CaCO3 (mp-3953) <1 1 0> <1 1 1> 0.111 149.3
AlN (mp-661) <1 0 1> <1 0 0> 0.113 123.7
AlN (mp-661) <1 1 0> <1 0 0> 0.119 82.4
C (mp-66) <1 1 1> <0 0 1> 0.134 21.9
CdS (mp-672) <0 0 1> <0 0 1> 0.137 196.8
ZnSe (mp-1190) <1 0 0> <1 1 1> 0.138 298.7
SiC (mp-11714) <1 0 1> <1 0 1> 0.141 326.6
Ge (mp-32) <1 1 0> <1 1 0> 0.153 142.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.155 285.6
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.155 233.3
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.164 233.3
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.177 206.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.200 153.1
BN (mp-984) <1 0 0> <0 0 1> 0.207 153.1
Si (mp-149) <1 1 1> <0 0 1> 0.213 153.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
305 94 88 0 0 0
94 305 88 0 0 0
88 88 273 0 -0 0
-0 -0 0 69 0 0
-0 -0 -0 0 69 0
0 0 0 -0 -0 106
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -0.9 0 0 0
-0.9 3.8 -0.9 0 0 0
-0.9 -0.9 4.3 0 0 0
0 0 0 14.4 0 0
0 0 0 0 14.4 0
0 0 0 0 0 9.5
Shear Modulus GV
90 GPa
Bulk Modulus KV
158 GPa
Shear Modulus GR
86 GPa
Bulk Modulus KR
158 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
158 GPa
Elastic Anisotropy
0.20
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
21
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ge_d Zr_sv
Final Energy/Atom
-8.3019 eV
Corrected Energy
-99.6229 eV
-99.6229 eV = -99.6229 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53483

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)