material

LiAg2Ge
ID:

mp-9472
DOI:

10.17188/1313266

Tags: Lithium silver germanide (1/2/1)

Material Details

Final Magnetic Moment
0.001 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-0.141 eV

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

Energy Above Hull / Atom
0.005 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
7.31 g/cm3

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

Decomposes To
LiAg3 + Ge + LiGe
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

Electronic Structure

Topological data for ICSD ID 85307 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.000 176.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 208.0
C (mp-66) <1 0 0> <1 0 0> 0.001 166.4
C (mp-66) <1 1 1> <1 1 1> 0.001 288.1
Ge (mp-32) <1 0 0> <1 0 0> 0.001 166.4
LiF (mp-1138) <1 0 0> <1 0 0> 0.002 83.2
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.003 288.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.004 288.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.006 176.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.009 208.0
Ni (mp-23) <1 0 0> <1 0 0> 0.013 208.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.014 166.4
ZnO (mp-2133) <0 0 1> <1 1 1> 0.026 288.1
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.028 166.4
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.030 117.6
Mg (mp-153) <0 0 1> <1 1 0> 0.032 176.5
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.032 176.5
WS2 (mp-224) <0 0 1> <1 1 0> 0.032 176.5
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.037 166.4
CsI (mp-614603) <1 1 0> <1 1 0> 0.040 176.5
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.041 144.1
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.042 332.7
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.042 332.7
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.046 249.5
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.050 166.4
ZnO (mp-2133) <1 0 0> <1 0 0> 0.050 208.0
CdS (mp-672) <1 1 1> <1 0 0> 0.053 208.0
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.077 235.3
Te2W (mp-22693) <1 0 0> <1 0 0> 0.077 291.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.081 176.5
C (mp-48) <1 0 0> <1 0 0> 0.083 249.5
GaN (mp-804) <0 0 1> <1 0 0> 0.084 291.1
Ni (mp-23) <1 1 0> <1 0 0> 0.092 332.7
GaSe (mp-1943) <0 0 1> <1 0 0> 0.094 124.8
KCl (mp-23193) <1 0 0> <1 0 0> 0.097 41.6
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.100 288.1
LiNbO3 (mp-3731) <0 0 1> <1 1 1> 0.109 72.0
KCl (mp-23193) <1 1 0> <1 1 0> 0.111 58.8
MgO (mp-1265) <1 1 1> <1 1 1> 0.113 216.1
KCl (mp-23193) <1 1 1> <1 1 1> 0.115 72.0
C (mp-48) <0 0 1> <1 0 0> 0.122 208.0
Al (mp-134) <1 0 0> <1 0 0> 0.132 83.2
MgO (mp-1265) <1 0 0> <1 0 0> 0.138 166.4
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.140 208.0
MgO (mp-1265) <1 1 0> <1 1 0> 0.158 235.3
TiO2 (mp-2657) <1 1 0> <1 1 0> 0.159 58.8
Te2W (mp-22693) <0 0 1> <1 1 0> 0.164 176.5
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.168 332.7
Cu (mp-30) <1 0 0> <1 0 0> 0.169 166.4
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.173 176.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
72 62 62 0 0 0
62 72 62 0 0 0
62 62 72 0 0 0
0 0 0 44 0 0
0 0 0 0 44 0
0 0 0 0 0 44
Compliance Tensor Sij (10-12Pa-1)
66 -30.4 -30.4 0 0 0
-30.4 66 -30.4 0 0 0
-30.4 -30.4 66 0 0 0
0 0 0 22.6 0 0
0 0 0 0 22.6 0
0 0 0 0 0 22.6
Shear Modulus GV
29 GPa
Bulk Modulus KV
65 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
65 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
7.97
Poisson's Ratio
0.36

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
TiAlNi2 (mp-7187) 0.0000 0.000 3
ZrInNi2 (mp-20744) 0.0000 0.000 3
TbSnPd2 (mp-5385) 0.0000 0.000 3
MnCo2Sb (mp-5396) 0.0000 0.000 3
TiFe2Sn (mp-19963) 0.0000 0.000 3
LiMgSnPd (mp-7555) 0.0000 0.000 4
LiMgSnAu (mp-7554) 0.0000 0.088 4
VFeCoGe (mp-1063914) 0.0000 0.000 4
LiMgSbPd (mp-10179) 0.0000 0.096 4
LiMgSnPt (mp-11806) 0.0000 0.000 4
Mn3Si (mp-20211) 0.0000 0.000 2
NaIn (mp-20628) 0.0000 0.000 2
NdMg3 (mp-1787) 0.0000 0.000 2
AlFe3 (mp-2018) 0.0000 0.004 2
K3Sb (mp-10159) 0.0000 0.028 2
Sr (mp-95) 0.0000 0.013 1
Yb (mp-71) 0.0000 0.017 1
Fe (mp-13) 0.0000 0.000 1
Nb (mp-75) 0.0000 0.000 1
Li (mp-135) 0.0000 0.005 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Li_sv Ag Ge_d
Final Energy/Atom
-3.1885 eV
Corrected Energy
-12.7539 eV
Uncorrected energy = -12.7539 eV Corrected energy = -12.7539 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 85307
Submitted by
User remarks:
  • Lithium silver germanide (1/2/1)

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)