material

LaMg

ID:

mp-1104

DOI:

10.17188/1187542


Tags: Lanthanum magnesium (1/1) Magnesium lanthanum (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
-0.126 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
4.34 g/cm3

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

Decomposes To
Stable
Band Gap
0.117 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]
InP (mp-20351) <1 0 0> <1 0 0> 0.002 141.6
SiC (mp-8062) <1 1 0> <1 1 0> 0.002 244.7
InP (mp-20351) <1 1 0> <1 1 0> 0.003 200.2
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.003 157.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.005 78.7
CdS (mp-672) <1 1 0> <1 1 0> 0.012 200.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.016 188.8
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.019 62.9
C (mp-66) <1 1 0> <1 1 0> 0.022 200.2
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.030 267.4
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.042 62.9
LiAlO2 (mp-3427) <1 1 0> <1 1 1> 0.042 326.9
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.045 62.9
SiC (mp-7631) <0 0 1> <1 1 1> 0.050 109.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.052 66.7
SiC (mp-11714) <0 0 1> <1 1 1> 0.056 109.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.056 44.5
AlN (mp-661) <0 0 1> <1 1 1> 0.056 109.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.057 244.7
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.061 355.9
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.066 190.7
SrTiO3 (mp-4651) <1 0 1> <1 1 1> 0.066 54.5
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.072 133.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.073 78.7
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.074 133.5
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.076 236.0
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.079 31.5
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.080 355.9
CdS (mp-672) <1 0 0> <1 1 0> 0.081 200.2
GaN (mp-804) <0 0 1> <1 1 1> 0.084 27.2
C (mp-66) <1 0 0> <1 0 0> 0.087 62.9
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.098 314.6
GaSb (mp-1156) <1 0 0> <1 0 0> 0.100 78.7
Au (mp-81) <1 0 0> <1 0 0> 0.104 141.6
GaN (mp-804) <1 1 0> <1 1 0> 0.105 89.0
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.106 251.7
CdS (mp-672) <0 0 1> <1 1 1> 0.112 109.0
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.113 44.5
Cu (mp-30) <1 1 0> <1 1 0> 0.113 200.2
C (mp-48) <0 0 1> <1 1 1> 0.114 109.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.121 15.7
Au (mp-81) <1 1 0> <1 1 0> 0.122 200.2
PbS (mp-21276) <1 0 0> <1 0 0> 0.122 141.6
CsI (mp-614603) <1 0 0> <1 0 0> 0.124 62.9
CdSe (mp-2691) <1 0 0> <1 0 0> 0.126 78.7
BN (mp-984) <1 0 1> <1 1 0> 0.129 178.0
Te2W (mp-22693) <0 1 0> <1 1 0> 0.130 267.0
ZrO2 (mp-2858) <0 1 0> <1 1 0> 0.132 311.4
GaP (mp-2490) <1 1 1> <1 0 0> 0.140 157.3
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.143 44.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
47 28 28 0 0 0
28 47 28 0 0 0
28 28 47 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)
38.2 -14.3 -14.3 0 0 0
-14.3 38.2 -14.3 0 0 0
-14.3 -14.3 38.2 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
25 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
17 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
35 GPa
Elastic Anisotropy
2.45
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Mg_pv La
Final Energy/Atom
-3.3858 eV
Corrected Energy
-6.7715 eV
-6.7715 eV = -6.7715 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 641411
  • 161739
  • 104658
  • 104659
  • 641398
  • 641401
  • 641404

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)