material

HfFeGe

ID:

mp-22191

DOI:

10.17188/1197415


Tags: Iron germanium hafnium (1/1/1) Iron germanium hafnium (1:1:1)

Material Details

Final Magnetic Moment
0.832 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
-0.548 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
11.12 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
P62m [189]
Hall
P 6 2
Point Group
6m2
Crystal System
hexagonal

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]
C (mp-48) <0 0 1> <0 0 1> 0.003 36.8
AlN (mp-661) <0 0 1> <0 0 1> 0.011 110.5
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.025 168.6
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.028 316.4
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.036 210.8
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.040 331.6
TePb (mp-19717) <1 1 0> <1 0 0> 0.050 121.7
GaP (mp-2490) <1 1 1> <1 0 0> 0.051 316.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.060 126.5
C (mp-48) <1 0 0> <1 0 0> 0.069 267.8
TbScO3 (mp-31119) <1 1 0> <1 1 0> 0.072 126.5
ZnO (mp-2133) <1 1 1> <1 1 0> 0.077 126.5
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.080 280.0
TiO2 (mp-2657) <1 1 0> <1 0 0> 0.081 97.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.097 267.8
C (mp-66) <1 0 0> <1 1 0> 0.119 126.5
BN (mp-984) <0 0 1> <1 0 0> 0.126 48.7
Ni (mp-23) <1 0 0> <1 0 1> 0.129 309.1
Cu (mp-30) <1 1 0> <1 0 1> 0.131 220.8
Ga2O3 (mp-886) <1 1 -1> <1 0 0> 0.133 243.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.134 194.7
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.135 48.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.141 194.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.150 170.4
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.171 170.4
Al (mp-134) <1 1 0> <0 0 1> 0.172 184.2
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.173 170.4
BaTiO3 (mp-5986) <0 0 1> <1 1 0> 0.180 126.5
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.190 184.2
SiO2 (mp-6930) <1 0 1> <1 1 1> 0.203 280.0
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.207 219.1
GaN (mp-804) <1 1 0> <1 1 0> 0.210 295.1
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.211 253.0
NaCl (mp-22862) <1 1 0> <0 0 1> 0.229 184.2
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.234 280.0
GaN (mp-804) <1 0 0> <1 0 0> 0.234 170.4
GdScO3 (mp-5690) <1 1 0> <1 1 0> 0.235 126.5
Ag (mp-124) <1 0 0> <1 1 0> 0.243 210.8
Mg (mp-153) <1 0 1> <1 1 0> 0.262 210.8
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.279 126.5
SiC (mp-8062) <1 1 0> <1 0 0> 0.284 243.4
SiC (mp-7631) <0 0 1> <1 0 0> 0.287 219.1
Cu (mp-30) <1 0 0> <1 0 0> 0.290 316.4
LiNbO3 (mp-3731) <1 0 0> <1 1 1> 0.305 224.0
SiC (mp-11714) <0 0 1> <1 0 0> 0.306 219.1
ZnSe (mp-1190) <1 1 0> <0 0 1> 0.307 184.2
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.324 280.0
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.325 280.0
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.328 309.1
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.331 257.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
329 161 143 0 0 0
161 329 143 0 0 0
143 143 248 0 -0 0
-0 0 0 114 0 0
-0 -0 -0 0 114 -0
0 0 0 0 -0 84
Compliance Tensor Sij (10-12Pa-1)
4.5 -1.4 -1.8 0 0 0
-1.4 4.5 -1.8 0 0 0
-1.8 -1.8 6.1 0 0 0
0 0 0 8.8 0 0
0 0 0 0 8.8 0
0 0 0 0 0 11.9
Shear Modulus GV
93 GPa
Bulk Modulus KV
200 GPa
Shear Modulus GR
89 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
197 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
35
U Values
--
Pseudopotentials
VASP PAW: Fe_pv Ge_d Hf_pv
Final Energy/Atom
-8.2269 eV
Corrected Energy
-74.0418 eV
-74.0418 eV = -74.0418 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 23577
  • 632036

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)