material

LaGe2

ID:

mp-19761

DOI:

10.17188/1194966


Tags: Germanium lanthanum (2/1) Lanthanum germanide (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
-0.690 eV

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

Energy Above Hull / Atom
0.003 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
6.45 g/cm3

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

Decomposes To
La6Ge11 + Ge
Band Gap
0.011 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
I41/amd [141]
Hall
I 4bw 2bw 1bw
Point Group
4/mmm
Crystal System
tetragonal
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]
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.000 149.4
Si (mp-149) <1 0 0> <0 0 1> 0.001 149.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.008 224.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.012 149.4
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.016 280.1
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.016 281.1
Ni (mp-23) <1 1 1> <0 0 1> 0.017 149.4
BN (mp-984) <1 1 1> <1 0 0> 0.022 67.8
BN (mp-984) <0 0 1> <0 0 1> 0.025 130.7
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.029 261.4
Ni (mp-23) <1 1 0> <0 0 1> 0.033 261.4
Mg (mp-153) <1 0 1> <1 0 1> 0.037 281.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.041 242.7
C (mp-48) <1 1 1> <1 0 0> 0.052 67.8
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.054 271.0
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.066 281.1
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.067 317.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.067 354.7
TiO2 (mp-390) <1 0 1> <0 0 1> 0.068 317.4
C (mp-66) <1 0 0> <0 0 1> 0.069 168.0
Cu (mp-30) <1 0 0> <0 0 1> 0.072 168.0
Ge (mp-32) <1 0 0> <0 0 1> 0.073 168.0
LiGaO2 (mp-5854) <1 0 0> <0 0 1> 0.076 280.1
Mg (mp-153) <1 1 1> <0 0 1> 0.089 149.4
CaCO3 (mp-3953) <1 1 0> <0 0 1> 0.097 149.4
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.106 242.7
ZnO (mp-2133) <1 1 0> <1 0 0> 0.106 271.0
Te2W (mp-22693) <0 1 0> <1 0 0> 0.113 271.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.114 354.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.115 354.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.116 149.4
BN (mp-984) <1 1 0> <1 0 0> 0.133 67.8
GaAs (mp-2534) <1 0 0> <0 0 1> 0.136 168.0
SiC (mp-7631) <1 0 0> <0 0 1> 0.139 93.4
C (mp-48) <1 1 0> <1 0 0> 0.140 67.8
GaN (mp-804) <1 0 0> <0 0 1> 0.141 186.7
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.146 271.0
AlN (mp-661) <1 1 1> <0 0 1> 0.151 317.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.151 130.7
Al (mp-134) <1 0 0> <0 0 1> 0.152 149.4
KCl (mp-23193) <1 1 1> <1 1 0> 0.158 287.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.160 130.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.167 242.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.179 149.4
TeO2 (mp-2125) <1 1 0> <0 0 1> 0.179 298.7
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.185 168.0
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.188 271.0
Au (mp-81) <1 1 1> <0 0 1> 0.189 336.1
Te2Mo (mp-602) <1 1 1> <0 0 1> 0.212 93.4
Te2W (mp-22693) <1 0 1> <1 0 0> 0.213 203.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
89 48 55 0 0 0
48 89 55 0 0 0
55 55 92 0 0 0
0 0 0 15 0 0
0 0 0 0 15 0
0 0 0 0 0 41
Compliance Tensor Sij (10-12Pa-1)
19.3 -5.3 -8.4 0 0 0
-5.3 19.3 -8.4 0 0 0
-8.4 -8.4 20.8 0 0 0
0 0 0 65.1 0 0
0 0 0 0 65.1 0
0 0 0 0 0 24.2
Shear Modulus GV
22 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
0.75
Poisson's Ratio
0.36

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Ge_d La
Final Energy/Atom
-5.4135 eV
Corrected Energy
-32.4808 eV
-32.4808 eV = -32.4808 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57072
  • 636796
  • 636807

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)