material

LaMg3

ID:

mp-2306

DOI:

10.17188/1199205


Tags: Lanthanum magnesium (1/3)

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
-0.140 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
3.33 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]
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.001 281.8
Ag (mp-124) <1 0 0> <1 0 0> 0.001 225.4
Au (mp-81) <1 0 0> <1 0 0> 0.004 225.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.013 281.8
Cu (mp-30) <1 1 1> <1 1 1> 0.013 292.8
InP (mp-20351) <1 0 0> <1 0 0> 0.019 281.8
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.024 56.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.026 225.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.027 292.8
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.027 112.7
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.030 159.4
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.033 281.8
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.036 318.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.047 281.8
ZnO (mp-2133) <1 1 0> <1 1 0> 0.066 239.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.066 292.8
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.071 318.8
Cu (mp-30) <1 1 0> <1 1 0> 0.073 318.8
Mg (mp-153) <1 0 0> <1 0 0> 0.078 169.1
Ni (mp-23) <1 1 1> <1 1 0> 0.079 318.8
Al (mp-134) <1 0 0> <1 0 0> 0.086 281.8
Fe2O3 (mp-24972) <0 0 1> <1 1 1> 0.089 292.8
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.089 292.8
LaF3 (mp-905) <1 1 0> <1 0 0> 0.094 281.8
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.096 159.4
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.099 225.4
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.100 112.7
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.102 281.8
Ni (mp-23) <1 0 0> <1 0 0> 0.104 112.7
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.104 239.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.109 225.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.114 159.4
Ni (mp-23) <1 1 0> <1 1 0> 0.117 159.4
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.121 79.7
C (mp-66) <1 1 1> <1 1 1> 0.123 292.8
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.129 159.4
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.135 281.8
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.139 292.8
C (mp-66) <1 0 0> <1 0 0> 0.143 112.7
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.149 97.6
GaN (mp-804) <1 0 0> <1 0 0> 0.155 169.1
C (mp-48) <0 0 1> <1 0 0> 0.156 225.4
TePb (mp-19717) <1 1 0> <1 1 0> 0.158 239.1
TiO2 (mp-390) <1 0 1> <1 1 0> 0.161 79.7
C (mp-66) <1 1 0> <1 1 0> 0.161 159.4
TePb (mp-19717) <1 1 1> <1 1 1> 0.164 292.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.171 56.4
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.173 239.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.173 79.7
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.176 112.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
57 27 27 0 -0 0
27 57 27 0 0 -0
27 27 57 -0 0 0
0 0 -0 36 0 0
-0 0 0 0 36 0
0 -0 0 0 0 36
Compliance Tensor Sij (10-12Pa-1)
25.3 -8.1 -8.1 0 0 0
-8.1 25.3 -8.1 0 0 0
-8.1 -8.1 25.3 0 0 0
0 0 0 27.8 0 0
0 0 0 0 27.8 0
0 0 0 0 0 27.8
Shear Modulus GV
28 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
37 GPa
Shear Modulus GVRH
25 GPa
Bulk Modulus KVRH
37 GPa
Elastic Anisotropy
0.98
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Mg_pv La
Final Energy/Atom
-2.5666 eV
Corrected Energy
-10.2664 eV
-10.2664 eV = -10.2664 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641395
  • 104661
  • 657966
  • 641413

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)