material

NdB6

ID:

mp-1929

DOI:

10.17188/1194178


Tags: Neodymium boride (1/6) Neodymium octahedro-hexaboride

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
-0.476 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
4.91 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic

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]
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.000 136.8
Si (mp-149) <1 1 1> <1 1 1> 0.000 207.4
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.001 207.4
SiC (mp-11714) <1 1 0> <1 1 0> 0.006 217.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.006 217.7
SiC (mp-8062) <1 1 0> <1 1 0> 0.007 217.7
CdSe (mp-2691) <1 0 0> <1 0 0> 0.007 153.9
CsI (mp-614603) <1 0 0> <1 0 0> 0.008 307.9
SiC (mp-8062) <1 0 0> <1 0 0> 0.008 153.9
C (mp-66) <1 1 1> <1 1 1> 0.010 88.9
C (mp-66) <1 1 0> <1 1 0> 0.010 72.6
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.016 88.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.017 217.7
GaSb (mp-1156) <1 0 0> <1 0 0> 0.019 153.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.022 88.9
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.024 217.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.028 153.9
InAs (mp-20305) <1 1 0> <1 1 0> 0.033 217.7
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.036 266.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.037 153.9
PbSe (mp-2201) <1 1 0> <1 1 0> 0.037 217.7
InAs (mp-20305) <1 0 0> <1 0 0> 0.039 153.9
Mg (mp-153) <1 1 1> <1 0 0> 0.039 273.7
PbSe (mp-2201) <1 0 0> <1 0 0> 0.044 153.9
C (mp-48) <1 1 1> <1 1 0> 0.045 169.3
C (mp-48) <0 0 1> <1 1 1> 0.045 207.4
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.046 222.4
SiC (mp-11714) <1 0 0> <1 1 0> 0.050 217.7
TePb (mp-19717) <1 0 0> <1 0 0> 0.054 85.5
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.066 153.9
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.068 136.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.070 72.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 0.073 207.4
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.081 217.7
AlN (mp-661) <1 1 0> <1 1 0> 0.085 217.7
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.086 217.7
Ag (mp-124) <1 1 1> <1 1 1> 0.090 29.6
Ag (mp-124) <1 1 0> <1 1 0> 0.096 24.2
BN (mp-984) <1 0 1> <1 1 1> 0.096 325.9
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.102 118.5
GaP (mp-2490) <1 1 1> <1 1 1> 0.104 207.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.106 307.9
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.106 153.9
Te2W (mp-22693) <0 1 1> <1 1 0> 0.110 290.3
Ag (mp-124) <1 0 0> <1 0 0> 0.113 17.1
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.114 96.8
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.114 85.5
BN (mp-984) <1 0 0> <1 0 0> 0.137 290.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.151 266.1
BN (mp-984) <0 0 1> <1 1 1> 0.156 88.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
462 30 30 0 0 0
30 462 30 0 0 0
30 30 462 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
2.2 -0.1 -0.1 0 0 0
-0.1 2.2 -0.1 0 0 0
-0.1 -0.1 2.2 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 14.8
Shear Modulus GV
127 GPa
Bulk Modulus KV
174 GPa
Shear Modulus GR
93 GPa
Bulk Modulus KR
174 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
174 GPa
Elastic Anisotropy
1.81
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
U Values
--
Pseudopotentials
VASP PAW: B Nd_3
Final Energy/Atom
-6.8814 eV
Corrected Energy
-48.1699 eV
-48.1699 eV = -48.1699 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108069
  • 659495
  • 614929
  • 614931
  • 602771
  • 614933
  • 614937
  • 150585
  • 614939

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)