material

Nd3AlN
ID:

mp-21910
DOI:

10.17188/1197247

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.
  2. Large change in volume during relaxation.
Tags: High pressure experimental phase Aluminum neodymium nitride (1/3/1)

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
FM
Formation Energy / Atom
1.071 eV

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

Energy Above Hull / Atom
1.846 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
4.63 g/cm3

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

Decomposes To
NdAl + NdN + Nd
Band Gap
0.083 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
We have not yet calculated a detailed bandstructure for this material

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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 153.5
LaAlO3 (mp-2920) <1 0 1> <1 0 0> 153.5
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 130.2
AlN (mp-661) <1 0 1> <1 1 0> 217.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 43.4
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 214.8
AlN (mp-661) <0 0 1> <1 0 0> 153.5
AlN (mp-661) <1 1 0> <1 1 0> 217.0
GaAs (mp-2534) <1 0 0> <1 0 0> 276.2
GaN (mp-804) <0 0 1> <1 0 0> 214.8
GaN (mp-804) <1 1 0> <1 1 0> 86.8
KCl (mp-23193) <1 1 0> <1 1 0> 173.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 30.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 53.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 153.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 173.6
BaF2 (mp-1029) <1 1 1> <1 1 1> 212.6
GaN (mp-804) <1 0 0> <1 0 0> 245.5
GaN (mp-804) <1 0 1> <1 0 0> 337.6
GaN (mp-804) <1 1 1> <1 1 0> 303.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 130.2
DyScO3 (mp-31120) <0 1 0> <1 1 0> 43.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 61.4
ZnSe (mp-1190) <1 0 0> <1 0 0> 276.2
KTaO3 (mp-3614) <1 1 0> <1 0 0> 92.1
SiO2 (mp-6930) <1 0 0> <1 1 0> 217.0
SiO2 (mp-6930) <1 1 0> <1 0 0> 245.5
KCl (mp-23193) <1 1 1> <1 1 1> 212.6
DyScO3 (mp-31120) <0 1 1> <1 0 0> 214.8
DyScO3 (mp-31120) <1 0 0> <1 0 0> 306.9
CdS (mp-672) <1 0 0> <1 1 0> 303.8
CdS (mp-672) <1 1 1> <1 1 0> 260.4
LiF (mp-1138) <1 0 0> <1 0 0> 153.5
LiF (mp-1138) <1 1 0> <1 1 0> 260.4
InAs (mp-20305) <1 0 0> <1 0 0> 153.5
KTaO3 (mp-3614) <1 0 0> <1 1 0> 130.2
KTaO3 (mp-3614) <1 1 1> <1 0 0> 214.8
CdS (mp-672) <0 0 1> <1 1 0> 303.8
CdS (mp-672) <1 0 1> <1 1 0> 217.0
YVO4 (mp-19133) <1 1 0> <1 0 0> 337.6
Ag (mp-124) <1 0 0> <1 0 0> 153.5
Ag (mp-124) <1 1 0> <1 1 0> 260.4
Ag (mp-124) <1 1 1> <1 1 1> 212.6
YVO4 (mp-19133) <0 0 1> <1 0 0> 276.2
TePb (mp-19717) <1 1 0> <1 1 0> 173.6
TePb (mp-19717) <1 1 1> <1 1 1> 212.6
Te2Mo (mp-602) <0 0 1> <1 0 0> 276.2
Te2Mo (mp-602) <1 0 1> <1 0 0> 276.2
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 153.5
GaSe (mp-1943) <0 0 1> <1 0 0> 153.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
81 7 7 0 0 0
7 81 7 0 0 0
7 7 81 0 0 0
0 0 0 2 0 0
0 0 0 0 2 0
0 0 0 0 0 2
Compliance Tensor Sij (10-12Pa-1)
12.5 -0.9 -0.9 0 0 0
-0.9 12.5 -0.9 0 0 0
-0.9 -0.9 12.5 0 0 0
0 0 0 632.8 0 0
0 0 0 0 632.8 0
0 0 0 0 0 632.8
Shear Modulus GV
16 GPa
Bulk Modulus KV
32 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
32 GPa
Shear Modulus GVRH
9 GPa
Bulk Modulus KVRH
32 GPa
Elastic Anisotropy
25.97
Poisson's Ratio
0.37

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
SiPdO3 (mp-978490) 0.0000 0.711 3
BaPbO3 (mp-561598) 0.0000 1.094 3
CsFeF3 (mp-558694) 0.0000 0.299 3
SmFeO3 (mp-1099588) 0.0000 0.222 3
CsPbI3 (mp-1069538) 0.0000 0.039 3
Ba2VFeO6 (mp-1096778) 0.0000 2.427 4
Ba2ScSbO6 (mp-20709) 0.0000 2.196 4
Ba2YbSbO6 (mp-14223) 0.0000 1.748 4
Ba2YSbO6 (mp-14226) 0.0000 2.084 4
Ba2NbFeO6 (mp-1096853) 0.0000 2.746 4
Fe4N (mp-535) 0.0000 0.018 2
Sr3Sb2 (mp-1013583) 0.0000 0.379 2
Ni4N (mp-20839) 0.0000 2.017 2
Sr3P2 (mp-1013552) 0.0000 0.403 2
Ca3P2 (mp-1013547) 0.0000 0.148 2
BaLaMgBiO6 (mp-41414) 0.0488 0.095 5
BaLaMgNbO6 (mp-39288) 0.0712 0.090 5
SrLaNbZnO6 (mp-41918) 0.0665 0.126 5
SrLaMnCoO6 (mp-40761) 0.0404 0.007 5
Sr6Ca2MnFe7O24 (mp-1075969) 0.0482 0.021 5
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) 0.7380 0.036 6
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: N Al Nd_3
Final Energy/Atom
-4.1282 eV
Corrected Energy
-20.6409 eV
-20.6409 eV = -20.6409 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 52638
Submitted by
User remarks:
  • High pressure experimental phase
  • Aluminum neodymium nitride (1/3/1)

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)