material

NdMg

ID:

mp-1327

DOI:

10.17188/1189489


Tags: Magnesium neodymium (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
-0.118 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
4.77 g/cm3

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

Decomposes To
Stable
Band Gap
0.101 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
  • 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]
Ni (mp-23) <1 1 0> <1 1 0> 0.006 192.1
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.006 183.0
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.007 298.9
GaP (mp-2490) <1 0 0> <1 0 0> 0.007 30.2
GaP (mp-2490) <1 1 0> <1 1 0> 0.008 42.7
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.011 192.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.011 42.7
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.011 128.1
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.016 320.2
LaF3 (mp-905) <0 0 1> <1 1 1> 0.017 183.0
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.017 135.9
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.018 226.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.018 234.8
Mg (mp-153) <1 0 0> <1 1 0> 0.019 149.4
WS2 (mp-224) <1 1 0> <1 1 0> 0.020 234.8
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.020 234.8
BN (mp-984) <0 0 1> <1 1 1> 0.022 104.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.022 64.0
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.024 30.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.024 192.1
Mg (mp-153) <0 0 1> <1 1 1> 0.025 26.1
InP (mp-20351) <1 1 1> <1 1 1> 0.026 183.0
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.026 234.8
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.027 42.7
WS2 (mp-224) <1 1 1> <1 1 1> 0.029 78.4
Si (mp-149) <1 0 0> <1 0 0> 0.034 30.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.037 332.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.037 30.2
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.037 317.0
Si (mp-149) <1 1 0> <1 1 0> 0.039 42.7
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.041 166.0
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.043 42.7
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.049 256.2
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.050 286.8
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.052 150.9
SiC (mp-7631) <1 0 1> <1 0 0> 0.057 241.5
InAs (mp-20305) <1 0 0> <1 0 0> 0.060 75.5
WS2 (mp-224) <1 0 1> <1 1 0> 0.062 277.5
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.063 26.1
WS2 (mp-224) <0 0 1> <1 1 1> 0.063 26.1
Cu (mp-30) <1 1 1> <1 1 0> 0.066 341.6
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.068 60.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.071 106.7
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.071 75.5
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.071 52.3
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.074 226.4
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 0.087 85.4
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.090 106.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.093 64.0
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.095 183.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
53 31 31 0 0 0
31 53 31 0 0 0
31 31 53 0 0 0
0 0 0 38 0 0
0 0 0 0 38 0
0 0 0 0 0 38
Compliance Tensor Sij (10-12Pa-1)
32.7 -12 -12 0 0 0
-12 32.7 -12 0 0 0
-12 -12 32.7 0 0 0
0 0 0 26.2 0 0
0 0 0 0 26.2 0
0 0 0 0 0 26.2
Shear Modulus GV
27 GPa
Bulk Modulus KV
38 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
38 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
38 GPa
Elastic Anisotropy
2.05
Poisson's Ratio
0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Nd_3
Final Energy/Atom
-3.2985 eV
Corrected Energy
-6.5971 eV
-6.5971 eV = -6.5971 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 104833
  • 104834
  • 642670
  • 642676
  • 161742
  • 642681

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)