material

NdGa3
ID:

mp-864621
DOI:

10.17188/1310055

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
Non-magnetic
Formation Energy / Atom
-0.571 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
7.03 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
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%)

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> 178.9
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 119.3
AlN (mp-661) <0 0 1> <0 0 1> 108.5
AlN (mp-661) <1 0 0> <1 0 0> 238.6
AlN (mp-661) <1 0 1> <1 0 0> 298.2
AlN (mp-661) <1 1 0> <1 0 0> 328.1
AlN (mp-661) <1 1 1> <1 0 1> 234.4
CeO2 (mp-20194) <1 0 0> <0 0 1> 180.8
CeO2 (mp-20194) <1 1 0> <1 0 0> 89.5
CeO2 (mp-20194) <1 1 1> <1 1 1> 315.3
GaAs (mp-2534) <1 0 0> <0 0 1> 253.1
GaAs (mp-2534) <1 1 0> <1 0 0> 89.5
BaF2 (mp-1029) <1 0 0> <1 0 0> 119.3
BaF2 (mp-1029) <1 1 0> <1 0 1> 281.2
GaN (mp-804) <0 0 1> <0 0 1> 36.2
GaN (mp-804) <1 0 0> <1 0 0> 208.8
GaN (mp-804) <1 0 1> <1 0 0> 149.1
GaN (mp-804) <1 1 0> <0 0 1> 180.8
GaN (mp-804) <1 1 1> <0 0 1> 253.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 253.1
SiO2 (mp-6930) <1 0 0> <1 0 0> 328.1
SiO2 (mp-6930) <1 0 1> <1 0 0> 268.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 328.1
KCl (mp-23193) <1 0 0> <1 1 0> 206.6
KCl (mp-23193) <1 1 0> <1 0 0> 59.6
DyScO3 (mp-31120) <0 0 1> <0 0 1> 180.8
DyScO3 (mp-31120) <0 1 0> <0 0 1> 180.8
DyScO3 (mp-31120) <0 1 1> <1 0 0> 328.1
DyScO3 (mp-31120) <1 0 0> <1 0 0> 89.5
DyScO3 (mp-31120) <1 0 1> <1 1 1> 315.3
DyScO3 (mp-31120) <1 1 0> <1 1 1> 63.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 208.8
InAs (mp-20305) <1 0 0> <1 1 1> 315.3
InAs (mp-20305) <1 1 0> <1 0 0> 328.1
InAs (mp-20305) <1 1 1> <0 0 1> 253.1
ZnSe (mp-1190) <1 0 0> <1 1 1> 63.1
ZnSe (mp-1190) <1 1 0> <1 0 0> 89.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 253.1
KTaO3 (mp-3614) <1 1 0> <1 0 0> 89.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 108.5
CdS (mp-672) <0 0 1> <0 0 1> 108.5
CdS (mp-672) <1 0 0> <1 1 0> 206.6
CdS (mp-672) <1 0 1> <1 0 0> 298.2
CdS (mp-672) <1 1 1> <1 0 0> 208.8
LiF (mp-1138) <1 1 0> <1 0 0> 89.5
LiF (mp-1138) <1 1 1> <0 0 1> 253.1
Te2W (mp-22693) <0 0 1> <1 0 0> 89.5
Te2W (mp-22693) <0 1 0> <1 0 1> 281.2
Te2W (mp-22693) <1 0 0> <1 0 0> 298.2
Te2W (mp-22693) <1 0 1> <1 0 0> 208.8
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

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Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
PmAl3 (mp-862980) 0.0586 0.000 2
ThGa3 (mp-865450) 0.0021 0.000 2
PmGa3 (mp-863682) 0.0577 0.000 2
PrGa3 (mp-862756) 0.0573 0.000 2
SmAl3 (mp-867870) 0.0729 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
52
U Values
--
Pseudopotentials
VASP PAW: Nd_3 Ga_d
Final Energy/Atom
-4.0360 eV
Corrected Energy
-32.2881 eV
-32.2881 eV = -32.2881 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

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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)