material

LaGe

ID:

mp-21345

DOI:

10.17188/1196761


Tags: Lanthanum germanide (1/1) Germanium 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
-0.842 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
6.50 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

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]
GaTe (mp-542812) <1 0 -1> <0 0 1> 0.005 76.0
C (mp-48) <0 0 1> <1 1 0> 0.007 63.1
KTaO3 (mp-3614) <1 1 1> <1 1 0> 0.011 252.2
ZnO (mp-2133) <0 0 1> <0 1 0> 0.038 141.3
Te2W (mp-22693) <0 1 1> <0 1 1> 0.041 173.9
Al (mp-134) <1 1 1> <1 1 0> 0.043 252.2
ZnO (mp-2133) <1 1 1> <0 1 0> 0.044 282.7
ZrO2 (mp-2858) <1 0 -1> <0 1 1> 0.049 217.4
GaTe (mp-542812) <0 0 1> <0 0 1> 0.051 76.0
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.053 174.2
Mg (mp-153) <1 1 1> <0 0 1> 0.063 152.1
GaN (mp-804) <1 1 1> <0 0 1> 0.063 152.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.065 304.2
Ni (mp-23) <1 1 0> <1 0 0> 0.066 52.2
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.067 76.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.074 315.3
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.074 152.1
GaP (mp-2490) <1 0 0> <0 0 1> 0.076 152.1
C (mp-48) <1 1 1> <0 1 1> 0.078 304.4
LiAlO2 (mp-3427) <0 0 1> <0 1 1> 0.079 217.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.082 156.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.095 76.0
LiTaO3 (mp-3666) <1 0 1> <0 1 1> 0.096 304.4
CdWO4 (mp-19387) <1 1 0> <0 0 1> 0.099 202.8
AlN (mp-661) <1 1 0> <1 1 0> 0.103 189.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.104 76.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.114 189.2
InP (mp-20351) <1 1 1> <0 1 0> 0.116 247.4
DyScO3 (mp-31120) <0 0 1> <0 1 0> 0.121 282.7
TbScO3 (mp-31119) <0 0 1> <0 1 0> 0.129 282.7
SiC (mp-7631) <1 0 0> <0 0 1> 0.130 278.8
SiC (mp-8062) <1 0 0> <0 0 1> 0.134 76.0
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.139 208.9
PbS (mp-21276) <1 1 1> <0 1 0> 0.146 247.4
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.149 202.8
CdS (mp-672) <1 1 1> <1 1 0> 0.149 315.3
C (mp-48) <1 0 1> <0 0 1> 0.150 177.4
AlN (mp-661) <0 0 1> <0 1 0> 0.154 282.7
SiC (mp-7631) <0 0 1> <0 1 1> 0.161 173.9
LiF (mp-1138) <1 0 0> <0 0 1> 0.162 50.7
MgF2 (mp-1249) <1 0 0> <1 0 1> 0.166 58.1
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.167 278.8
Mg (mp-153) <1 0 1> <0 0 1> 0.169 278.8
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.170 228.1
CdWO4 (mp-19387) <0 1 0> <1 0 1> 0.175 290.3
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.176 141.3
Ge (mp-32) <1 1 1> <0 1 1> 0.185 173.9
Te2Mo (mp-602) <1 1 0> <0 0 1> 0.191 278.8
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.195 315.3
LaAlO3 (mp-2920) <0 0 1> <0 1 0> 0.196 282.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
119 39 31 0 0 0
39 111 52 0 0 0
31 52 103 0 0 0
0 0 0 57 0 0
0 0 0 0 31 0
0 0 0 0 0 37
Compliance Tensor Sij (10-12Pa-1)
9.7 -2.7 -1.5 0 0 0
-2.7 12.5 -5.4 0 0 0
-1.5 -5.4 12.9 0 0 0
0 0 0 17.5 0 0
0 0 0 0 32.6 0
0 0 0 0 0 27.4
Shear Modulus GV
39 GPa
Bulk Modulus KV
64 GPa
Shear Modulus GR
36 GPa
Bulk Modulus KR
64 GPa
Shear Modulus GVRH
38 GPa
Bulk Modulus KVRH
64 GPa
Elastic Anisotropy
0.35
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: Ge_d La
Final Energy/Atom
-5.6161 eV
Corrected Energy
-44.9290 eV
-44.9290 eV = -44.9290 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108512
  • 423624
  • 636781
  • 636797

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)