material

Hf3(Cu2Ge)2

ID:

mp-10379

DOI:

10.17188/1187053


Tags: High pressure experimental phase Copper hafnium germanide (4/3/2)

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
Non-magnetic
Formation Energy / Atom
-0.435 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
10.98 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 ↑ ↓

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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.001 204.3
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.008 106.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.009 35.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.009 35.4
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.010 127.7
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.021 176.9
Fe2O3 (mp-24972) <1 0 0> <1 1 1> 0.022 283.2
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.022 178.7
C (mp-48) <0 0 1> <0 0 1> 0.024 141.5
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.031 318.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.041 141.5
InP (mp-20351) <1 1 1> <0 0 1> 0.043 247.7
YAlO3 (mp-3792) <0 1 0> <1 0 1> 0.044 349.1
Mg (mp-153) <0 0 1> <0 0 1> 0.045 35.4
CsI (mp-614603) <1 1 1> <0 0 1> 0.046 106.2
KCl (mp-23193) <1 1 0> <1 0 1> 0.049 174.5
PbS (mp-21276) <1 1 1> <0 0 1> 0.049 247.7
GaN (mp-804) <1 0 1> <1 0 0> 0.076 76.6
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.083 255.4
CdS (mp-672) <0 0 1> <0 0 1> 0.084 106.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.095 141.5
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.099 141.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.108 51.1
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.111 218.2
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.111 229.8
GaN (mp-804) <0 0 1> <0 0 1> 0.123 35.4
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.128 218.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.128 106.2
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.129 176.9
GdScO3 (mp-5690) <0 1 1> <1 1 0> 0.133 221.1
Si (mp-149) <1 1 0> <1 1 1> 0.144 169.9
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.146 283.1
CeO2 (mp-20194) <1 1 0> <1 1 1> 0.147 169.9
AlN (mp-661) <1 1 1> <1 0 0> 0.151 229.8
BN (mp-984) <0 0 1> <1 0 0> 0.159 280.9
CdS (mp-672) <1 0 1> <1 1 0> 0.160 353.8
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.161 106.2
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.165 218.2
Mg (mp-153) <1 0 1> <1 0 0> 0.176 76.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.177 106.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.191 106.2
CdS (mp-672) <1 0 0> <1 0 0> 0.209 255.4
C (mp-48) <1 0 1> <1 1 0> 0.221 176.9
CsI (mp-614603) <1 1 0> <1 1 0> 0.229 88.5
TeO2 (mp-2125) <1 1 1> <1 0 0> 0.235 102.1
GaP (mp-2490) <1 1 0> <1 1 1> 0.236 169.9
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.241 176.9
WS2 (mp-224) <1 1 0> <1 1 0> 0.245 309.6
GaN (mp-804) <1 1 0> <0 0 1> 0.246 176.9
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.247 56.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
223 88 112 0 0 0
88 223 112 0 0 0
112 112 219 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
6.2 -1.2 -2.6 0 0 0
-1.2 6.2 -2.6 0 0 0
-2.6 -2.6 7.2 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 14.8
Shear Modulus GV
77 GPa
Bulk Modulus KV
143 GPa
Shear Modulus GR
72 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
74 GPa
Bulk Modulus KVRH
143 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.28

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Yb2LiInGe2 (mp-977355) 0.4925 0.000 4
Yb3In3Ge2Au (mp-981207) 0.3705 0.000 4
Y3Al3NiGe2 (mp-10209) 0.4592 0.000 4
Er3Al3NiGe2 (mp-12388) 0.4274 0.000 4
Mg3Al9FeSi5 (mp-7062) 0.5039 0.000 4
Co2P (mp-13446) 0.3724 0.024 2
Ni2P (mp-21167) 0.4921 0.003 2
Co2As (mp-18206) 0.6247 0.062 2
BaCl2 (mp-567680) 0.5217 0.030 2
Fe2P (mp-778) 0.3788 0.000 2
NiMoP (mp-7632) 0.3079 0.000 3
Hf3(SiCu2)2 (mp-15987) 0.2005 0.000 3
Zr3(SiCu2)2 (mp-7930) 0.1676 0.000 3
Lu3Ga5Ni (mp-973878) 0.1851 0.000 3
Zr3(Cu2Ge)2 (mp-15985) 0.0391 0.000 3
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: Cu_pv Ge_d Hf_pv
Final Energy/Atom
-6.6025 eV
Corrected Energy
-59.4221 eV
-59.4221 eV = -59.4221 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 53269
Submitted by
User remarks:
  • High pressure experimental phase
  • Copper hafnium germanide (4/3/2)

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)