material

NbCrGe

ID:

mp-21440

DOI:

10.17188/1196895


Tags: High pressure experimental phase Niobium chromium germanide (1/1/1)

Material Details

Final Magnetic Moment
0.021 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
-0.266 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.045 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
8.08 g/cm3

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

Decomposes To
NbGe2 + Nb5Ge3 + Cr3Ge
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]
GaN (mp-804) <0 0 1> <0 0 1> 0.000 277.8
Cu (mp-30) <1 1 1> <1 1 0> 0.002 158.4
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.005 343.0
CaF2 (mp-2741) <1 1 1> <1 1 0> 0.006 158.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.006 274.4
Ni (mp-23) <1 1 1> <0 0 1> 0.007 277.8
TeO2 (mp-2125) <0 1 1> <1 0 0> 0.026 228.6
SiC (mp-7631) <0 0 1> <1 1 0> 0.029 158.4
GaP (mp-2490) <1 1 1> <1 1 0> 0.033 158.4
SiC (mp-11714) <0 0 1> <1 1 0> 0.035 158.4
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.037 343.0
C (mp-66) <1 0 0> <1 0 0> 0.046 205.8
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.063 297.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.066 119.1
Ag (mp-124) <1 1 1> <1 1 0> 0.091 118.8
MgO (mp-1265) <1 0 0> <1 0 0> 0.095 91.5
CdWO4 (mp-19387) <1 0 1> <1 1 1> 0.103 224.3
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.104 277.8
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.104 158.4
TiO2 (mp-390) <1 1 1> <1 0 0> 0.110 274.4
SiC (mp-8062) <1 1 0> <1 0 0> 0.111 297.2
C (mp-48) <0 0 1> <1 1 0> 0.129 277.2
CdS (mp-672) <1 0 0> <1 0 0> 0.131 114.3
C (mp-66) <1 1 0> <1 1 0> 0.132 198.0
LiF (mp-1138) <1 1 0> <1 1 0> 0.150 118.8
SiC (mp-11714) <1 1 0> <1 0 0> 0.163 274.4
Mg (mp-153) <1 1 0> <1 0 0> 0.168 320.1
Mg (mp-153) <1 0 1> <1 1 1> 0.172 56.1
BaF2 (mp-1029) <1 1 1> <1 1 0> 0.187 277.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.192 114.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.200 205.8
Au (mp-81) <1 1 1> <1 1 0> 0.218 118.8
Ge (mp-32) <1 1 0> <1 1 0> 0.221 237.6
PbS (mp-21276) <1 0 0> <1 0 0> 0.229 182.9
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.234 274.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.243 277.2
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.248 205.8
GaN (mp-804) <1 1 0> <1 0 0> 0.260 320.1
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.263 228.6
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.275 297.2
WS2 (mp-224) <0 0 1> <0 0 1> 0.275 277.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.277 277.8
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.278 91.5
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.279 343.0
AlN (mp-661) <0 0 1> <1 1 0> 0.284 158.4
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.286 343.0
Cu (mp-30) <1 0 0> <1 0 0> 0.289 205.8
NdGaO3 (mp-3196) <0 0 1> <1 1 0> 0.304 277.2
Mg (mp-153) <1 1 1> <1 0 0> 0.328 297.2
InP (mp-20351) <1 1 0> <1 1 0> 0.331 198.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
308 141 149 0 0 -0
141 308 149 0 0 -0
149 149 269 0 0 -0
0 0 0 130 -0 0
0 0 0 -0 130 0
-0 -0 -0 0 0 84
Compliance Tensor Sij (10-12Pa-1)
4.7 -1.2 -1.9 0 0 0
-1.2 4.7 -1.9 0 0 0
-1.9 -1.9 5.9 0 0 0
0 0 0 7.7 0 0
0 0 0 0 7.7 0
0 0 0 0 0 11.9
Shear Modulus GV
99 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
195 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
0.39
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Lu3Mn3Ga2Si (mp-568631) 0.7163 0.069 4
Dy3Mn3Ga2Si (mp-21038) 0.7435 0.121 4
Ho3Mn3Ga2Si (mp-567416) 0.7399 0.112 4
Er3Mn3Ga2Si (mp-570867) 0.7366 0.102 4
Tm3Mn3Ga2Si (mp-570450) 0.7398 0.082 4
Mn2P (mp-1849) 0.5436 0.000 2
USe2 (mp-8591) 0.3989 0.028 2
GePd2 (mp-423) 0.6329 0.000 2
Ti2P (mp-30218) 0.3568 0.000 2
US2 (mp-2849) 0.5327 0.000 2
LaTlPd (mp-30754) 0.0795 0.000 3
GdInPd (mp-20224) 0.0806 0.000 3
NbCrSi (mp-9916) 0.0676 0.024 3
TiCrP (mp-11580) 0.0816 0.000 3
HoInNi (mp-31426) 0.0921 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: Cr_pv Ge_d Nb_pv
Final Energy/Atom
-8.3898 eV
Corrected Energy
-75.5080 eV
-75.5080 eV = -75.5080 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42061
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium chromium germanide (1/1/1)

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)