material

MnNbGe

ID:

mp-9951

DOI:

10.17188/1317009


Tags: High pressure experimental phase Germanium manganese niobium (1/1/1) Niobium manganese germanide (1/1/1)

Material Details

Final Magnetic Moment
0.001 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
-0.317 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
8.21 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]
GaN (mp-804) <1 0 0> <1 0 0> 0.002 168.3
GaN (mp-804) <0 0 1> <0 0 1> 0.002 35.8
CsI (mp-614603) <1 1 1> <0 0 1> 0.011 107.3
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.013 107.3
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.013 120.2
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.014 143.1
SiC (mp-11714) <0 0 1> <0 0 1> 0.016 107.3
Ag (mp-124) <1 0 0> <1 1 0> 0.016 208.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.020 107.3
ZnO (mp-2133) <0 0 1> <1 0 0> 0.022 168.3
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.023 48.1
Au (mp-81) <1 0 0> <1 1 0> 0.027 208.2
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.029 124.9
Si (mp-149) <1 1 1> <1 0 0> 0.035 312.5
TeO2 (mp-2125) <0 1 0> <1 1 1> 0.038 274.5
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.039 312.5
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.055 124.9
Ga2O3 (mp-886) <1 0 -1> <1 0 1> 0.060 344.9
ZrO2 (mp-2858) <0 0 1> <1 1 0> 0.070 83.3
GaP (mp-2490) <1 1 1> <1 0 0> 0.090 312.5
BaTiO3 (mp-5986) <1 0 1> <1 0 1> 0.090 301.7
Mg (mp-153) <1 0 0> <1 0 0> 0.091 168.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.110 178.9
CsI (mp-614603) <1 0 0> <1 1 0> 0.113 124.9
LiF (mp-1138) <1 1 0> <1 0 1> 0.122 258.6
YAlO3 (mp-3792) <1 1 0> <1 1 0> 0.132 166.6
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.143 312.5
C (mp-48) <0 0 1> <1 0 0> 0.158 48.1
KCl (mp-23193) <1 1 0> <1 0 1> 0.159 172.4
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.162 312.5
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.162 219.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.174 264.4
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.174 312.5
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.182 208.2
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.193 83.3
WS2 (mp-224) <0 0 1> <0 0 1> 0.196 35.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.198 35.8
Ni (mp-23) <1 0 0> <1 1 0> 0.199 124.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.205 168.3
ZnO (mp-2133) <1 1 1> <1 1 0> 0.206 124.9
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.210 208.2
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.212 291.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.218 192.3
TiO2 (mp-390) <0 0 1> <1 0 0> 0.224 72.1
SiC (mp-8062) <1 1 0> <1 0 0> 0.231 240.4
DyScO3 (mp-31120) <1 1 0> <1 1 0> 0.240 124.9
BN (mp-984) <0 0 1> <1 1 0> 0.240 208.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.283 124.9
BN (mp-984) <1 0 0> <0 0 1> 0.309 214.7
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.319 312.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 122 148 0 0 -0
122 289 148 0 0 -0
148 148 215 0 0 -0
0 0 0 115 -0 0
0 0 0 -0 115 0
-0 -0 -0 0 0 83
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.6 -3.3 0 0 0
-0.6 5.4 -3.3 0 0 0
-3.3 -3.3 9.2 0 0 0
0 0 0 8.7 0 0
0 0 0 0 8.7 0
0 0 0 0 0 12
Shear Modulus GV
88 GPa
Bulk Modulus KV
181 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
179 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.30

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Lu3Mn3Ga2Si (mp-568631) 0.5991 0.069 4
LiCa2InGe2 (mp-570850) 0.6150 0.000 4
Yb2LiInGe2 (mp-977355) 0.6193 0.000 4
Yb3In3Ge2Au (mp-981207) 0.5022 0.000 4
Mg3Al8FeSi6 (mp-571315) 0.5908 0.133 4
Cr2As (mp-22064) 0.4754 0.107 2
BaCl2 (mp-567680) 0.4553 0.030 2
BaI2 (mp-568536) 0.3780 0.006 2
CeSe2 (mp-1021484) 0.4257 0.043 2
US2 (mp-2849) 0.4530 0.000 2
TbAlPd (mp-3197) 0.1534 0.009 3
HfFeGe (mp-22191) 0.1430 0.000 3
GdAlPd (mp-20058) 0.1329 0.000 3
LuAlPd (mp-973629) 0.1502 0.000 3
CeGaNi (mp-31492) 0.0879 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: Mn_pv Ge_d Nb_pv
Final Energy/Atom
-8.2825 eV
Corrected Energy
-74.5428 eV
-74.5428 eV = -74.5428 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 42911
  • 637001
Submitted by
User remarks:
  • High pressure experimental phase
  • Niobium manganese 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)