material

NdMg3

ID:

mp-1787

DOI:

10.17188/1183907


Tags: Magnesium neodymium (3/1)

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
-0.125 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
3.53 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
Fm3m [225]
Hall
-F 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]
Fe3O4 (mp-19306) <1 0 0> <1 0 0> -3.718 275.1
PbSe (mp-2201) <1 1 0> <1 1 0> -3.514 155.6
GaSb (mp-1156) <1 1 0> <1 1 0> -3.195 155.6
CdSe (mp-2691) <1 1 0> <1 1 0> -2.952 155.6
TePb (mp-19717) <1 1 1> <1 1 1> -2.869 285.9
YVO4 (mp-19133) <1 0 1> <1 0 0> -2.786 220.1
YVO4 (mp-19133) <0 0 1> <1 0 0> -2.758 55.0
BaF2 (mp-1029) <1 1 1> <1 1 1> -2.711 285.9
PbS (mp-21276) <1 0 0> <1 0 0> -2.478 275.1
Ga2O3 (mp-886) <1 0 1> <1 1 0> -2.372 311.3
TePb (mp-19717) <1 1 0> <1 1 0> -2.166 233.5
BaF2 (mp-1029) <1 1 0> <1 1 0> -2.048 233.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> -2.041 275.1
ZnTe (mp-2176) <1 1 0> <1 1 0> -1.978 155.6
YAlO3 (mp-3792) <1 0 0> <1 1 0> -1.876 77.8
InAs (mp-20305) <1 1 0> <1 1 0> -1.875 155.6
LiGaO2 (mp-5854) <1 1 0> <1 1 0> -1.871 233.5
ZnSe (mp-1190) <1 0 0> <1 0 0> -1.838 275.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> -1.830 220.1
CdS (mp-672) <1 1 0> <1 1 0> -1.799 155.6
Te2W (mp-22693) <1 1 0> <1 1 0> -1.788 233.5
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> -1.701 110.1
GaAs (mp-2534) <1 0 0> <1 0 0> -1.611 275.1
LiGaO2 (mp-5854) <0 0 1> <1 1 1> -1.477 285.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> -1.433 155.6
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> -1.429 110.1
LaF3 (mp-905) <1 0 0> <1 0 0> -1.283 55.0
Ge (mp-32) <1 0 0> <1 0 0> -1.277 275.1
SiO2 (mp-6930) <1 0 0> <1 1 0> -1.260 311.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> -1.189 155.6
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> -1.186 110.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> -1.173 220.1
InP (mp-20351) <1 1 0> <1 1 0> -1.165 155.6
ZrO2 (mp-2858) <1 1 -1> <1 1 0> -1.154 233.5
InP (mp-20351) <1 0 0> <1 0 0> -1.087 275.1
Te2Mo (mp-602) <1 0 1> <1 1 1> -1.086 285.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> -0.936 275.1
Au (mp-81) <1 0 0> <1 0 0> -0.826 220.1
TiO2 (mp-390) <0 0 1> <1 1 1> -0.626 285.9
SiO2 (mp-6930) <1 0 1> <1 1 0> -0.548 311.3
Ag (mp-124) <1 0 0> <1 0 0> -0.541 220.1
CeO2 (mp-20194) <1 0 0> <1 0 0> -0.532 275.1
Si (mp-149) <1 0 0> <1 0 0> -0.510 275.1
GaN (mp-804) <1 0 0> <1 0 0> -0.467 165.1
TePb (mp-19717) <1 0 0> <1 0 0> -0.459 220.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> -0.449 275.1
PbS (mp-21276) <1 1 0> <1 1 0> -0.336 155.6
Ag (mp-124) <1 1 1> <1 0 0> -0.325 275.1
LaF3 (mp-905) <0 0 1> <1 0 0> -0.325 275.1
TiO2 (mp-2657) <0 0 1> <1 0 0> -0.309 110.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
-176 -184 -184 0 0 -0
-184 -176 -184 0 0 -0
-184 -184 -176 0 0 -0
0 0 0 4 0 -0
0 0 0 0 4 -0
-0 -0 -0 -0 -0 4
Compliance Tensor Sij (10-12Pa-1)
82.4 -42.1 -42.1 0 0 0
-42.1 82.4 -42.1 0 0 0
-42.1 -42.1 82.4 0 0 0
0 0 0 246.7 0 0
0 0 0 0 246.7 0
0 0 0 0 0 246.7
Shear Modulus GV
4 GPa
Bulk Modulus KV
-182 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
-182 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
-182 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.51

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv Nd_3
Final Energy/Atom
-2.5122 eV
Corrected Energy
-10.0488 eV
-10.0488 eV = -10.0488 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 104836
  • 150830
  • 54271

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)