material

NbGeIr

ID:

mp-22287

DOI:

10.17188/1197508


Tags: Niobium iridium germanide (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
Unknown
Formation Energy / Atom
-0.515 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
12.40 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
GdScO3 (mp-5690) <0 1 1> <0 1 1> 0.016 272.9
CsI (mp-614603) <1 0 0> <0 0 1> 0.029 307.5
C (mp-48) <1 1 1> <0 1 0> 0.048 235.0
BN (mp-984) <1 1 1> <0 0 1> 0.050 102.5
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.059 307.5
CdWO4 (mp-19387) <0 1 0> <0 1 0> 0.069 264.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.087 153.7
NdGaO3 (mp-3196) <1 1 1> <0 0 1> 0.093 205.0
SiO2 (mp-6930) <0 0 1> <1 0 0> 0.097 195.1
TePb (mp-19717) <1 0 0> <0 0 1> 0.118 128.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.134 195.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.137 153.7
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 0 0> 0.158 195.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.158 227.7
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.161 272.9
Ni (mp-23) <1 0 0> <0 1 1> 0.163 194.9
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.166 195.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.167 48.8
MgO (mp-1265) <1 1 0> <0 1 0> 0.168 205.6
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.171 230.6
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.176 235.0
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.181 284.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.189 153.7
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.194 220.4
ZnO (mp-2133) <1 0 0> <0 1 1> 0.195 155.9
GaN (mp-804) <1 0 1> <0 0 1> 0.201 76.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.213 307.5
NaCl (mp-22862) <1 1 0> <0 1 1> 0.219 272.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.225 128.1
Mg (mp-153) <1 1 1> <0 1 1> 0.234 272.9
GaN (mp-804) <0 0 1> <0 0 1> 0.239 179.4
GaP (mp-2490) <1 0 0> <0 0 1> 0.240 153.7
AlN (mp-661) <1 1 0> <0 1 1> 0.271 272.9
YAlO3 (mp-3792) <0 0 1> <1 1 1> 0.283 249.7
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.291 227.7
WSe2 (mp-1821) <1 0 0> <1 1 1> 0.291 249.7
Bi2Se3 (mp-541837) <0 0 1> <1 0 0> 0.294 195.1
Al (mp-134) <1 1 1> <1 0 0> 0.295 195.1
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.297 194.9
AlN (mp-661) <1 1 1> <0 0 1> 0.304 230.6
MoSe2 (mp-1634) <1 0 0> <0 1 1> 0.312 155.9
Si (mp-149) <1 1 1> <0 1 1> 0.316 155.9
CeO2 (mp-20194) <1 1 1> <0 1 1> 0.318 155.9
Al2O3 (mp-1143) <1 1 0> <1 0 1> 0.323 110.2
GaN (mp-804) <1 1 1> <0 1 1> 0.334 272.9
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.338 76.9
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.342 179.4
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.345 272.9
SiC (mp-11714) <0 0 1> <0 1 0> 0.355 264.4
SiC (mp-7631) <0 0 1> <0 1 0> 0.360 264.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
316 149 177 0 0 0
149 401 174 0 0 0
177 174 307 0 0 0
0 0 0 87 0 0
0 0 0 0 110 0
0 0 0 0 0 104
Compliance Tensor Sij (10-12Pa-1)
4.9 -0.8 -2.4 0 0 0
-0.8 3.4 -1.5 0 0 0
-2.4 -1.5 5.5 0 0 0
0 0 0 11.5 0 0
0 0 0 0 9.1 0
0 0 0 0 0 9.6
Shear Modulus GV
95 GPa
Bulk Modulus KV
225 GPa
Shear Modulus GR
92 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
93 GPa
Bulk Modulus KVRH
224 GPa
Elastic Anisotropy
0.21
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Ge_d Nb_pv Ir
Final Energy/Atom
-8.3832 eV
Corrected Energy
-100.5985 eV
-100.5985 eV = -100.5985 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 411883

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)