material

LaMg2

ID:

mp-1909

DOI:

10.17188/1193875


Tags: Lanthanum magnesium (1/2)

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
-0.131 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.004 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
3.68 g/cm3

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

Decomposes To
LaMg + LaMg3
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
Fd3m [227]
Hall
F 4d 2 3 1d
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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdSe (mp-2691) <1 0 0> <1 0 0> 0.000 77.1
CdSe (mp-2691) <1 1 0> <1 1 0> 0.000 109.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.000 308.5
MgO (mp-1265) <1 0 0> <1 0 0> 0.001 308.5
Ni (mp-23) <1 0 0> <1 0 0> 0.003 308.5
GaSb (mp-1156) <1 0 0> <1 0 0> 0.003 77.1
GaSb (mp-1156) <1 1 0> <1 1 0> 0.003 109.1
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.008 154.3
SiC (mp-8062) <1 0 0> <1 0 0> 0.010 77.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.011 109.1
PbSe (mp-2201) <1 0 0> <1 0 0> 0.011 77.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.011 133.6
PbSe (mp-2201) <1 1 0> <1 1 0> 0.011 109.1
C (mp-66) <1 1 0> <1 1 0> 0.014 109.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.024 77.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.025 109.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.031 77.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.031 218.2
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.032 231.4
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.032 308.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.032 109.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.033 308.5
Ag (mp-124) <1 0 0> <1 0 0> 0.036 154.3
Ag (mp-124) <1 1 0> <1 1 0> 0.037 218.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.039 231.4
BN (mp-984) <0 0 1> <1 1 0> 0.068 109.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.070 154.3
Au (mp-81) <1 0 0> <1 0 0> 0.084 154.3
Au (mp-81) <1 1 0> <1 1 0> 0.087 218.2
GaP (mp-2490) <1 0 0> <1 0 0> 0.110 154.3
LaF3 (mp-905) <0 0 1> <1 1 1> 0.173 133.6
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.187 154.3
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 0.188 154.3
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.205 77.1
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.212 109.1
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.251 231.4
DyScO3 (mp-31120) <1 1 0> <1 0 0> 0.256 308.5
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.309 231.4
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.322 218.2
Si (mp-149) <1 0 0> <1 0 0> 0.345 154.3
TbScO3 (mp-31119) <1 1 0> <1 0 0> 0.348 308.5
Cu (mp-30) <1 1 1> <1 0 0> 0.351 231.4
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.355 154.3
Ge (mp-32) <1 0 0> <1 0 0> 0.357 308.5
InP (mp-20351) <1 0 0> <1 0 0> 0.452 308.5
GaAs (mp-2534) <1 0 0> <1 0 0> 0.462 308.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.489 231.4
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.509 109.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.533 308.5
GdScO3 (mp-5690) <1 1 0> <1 0 0> 0.591 308.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
58 26 26 0 0 0
26 58 26 0 0 0
26 26 58 0 0 0
0 0 0 22 0 0
0 0 0 0 22 0
0 0 0 0 0 22
Compliance Tensor Sij (10-12Pa-1)
23.9 -7.4 -7.4 0 0 0
-7.4 23.9 -7.4 0 0 0
-7.4 -7.4 23.9 0 0 0
0 0 0 45.9 0 0
0 0 0 0 45.9 0
0 0 0 0 0 45.9
Shear Modulus GV
19 GPa
Bulk Modulus KV
36 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
36 GPa
Shear Modulus GVRH
19 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.12
Poisson's Ratio
0.28

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: Mg_pv La
Final Energy/Atom
-2.8358 eV
Corrected Energy
-17.0149 eV
-17.0149 eV = -17.0149 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 657962
  • 150961
  • 104660
  • 170775
  • 641406
  • 641407

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)