material

NaAlGe

ID:

mp-7400

DOI:

10.17188/1287922


Tags: Sodium aluminium germanium

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
-0.191 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
3.14 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
Crystal System
tetragonal

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]
Au (mp-81) <1 0 0> <0 0 1> 0.001 17.4
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.005 86.9
Ag (mp-124) <1 0 0> <0 0 1> 0.005 17.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.005 155.7
GaTe (mp-542812) <1 0 1> <0 0 1> 0.008 295.4
CdWO4 (mp-19387) <0 1 1> <1 1 1> 0.013 284.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.017 225.9
MgF2 (mp-1249) <1 0 0> <0 0 1> 0.018 86.9
TePb (mp-19717) <1 0 0> <0 0 1> 0.020 86.9
BN (mp-984) <1 0 1> <1 1 1> 0.021 142.0
GaN (mp-804) <1 0 1> <0 0 1> 0.022 208.5
PbSe (mp-2201) <1 0 0> <0 0 1> 0.025 156.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.026 156.4
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.028 156.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.029 156.4
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.029 249.1
Cu (mp-30) <1 1 0> <0 0 1> 0.029 260.6
Ag (mp-124) <1 1 0> <0 0 1> 0.029 121.6
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.030 139.0
Mg (mp-153) <1 0 1> <0 0 1> 0.032 208.5
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.032 139.0
AlN (mp-661) <1 0 0> <1 1 0> 0.032 220.2
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.035 156.4
PbS (mp-21276) <1 1 1> <1 0 1> 0.038 249.6
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.038 142.6
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.040 218.0
SiC (mp-11714) <1 0 1> <0 0 1> 0.042 260.6
GaSb (mp-1156) <1 0 0> <0 0 1> 0.042 156.4
LaF3 (mp-905) <1 1 0> <1 0 0> 0.043 93.4
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.044 155.7
Bi2Se3 (mp-541837) <1 0 1> <1 0 1> 0.044 249.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.046 220.2
Al (mp-134) <1 1 1> <0 0 1> 0.047 312.8
CdTe (mp-406) <1 0 0> <0 0 1> 0.049 86.9
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.050 249.1
CdSe (mp-2691) <1 0 0> <0 0 1> 0.059 156.4
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.060 312.8
InSb (mp-20012) <1 0 0> <0 0 1> 0.061 86.9
Au (mp-81) <1 1 0> <0 0 1> 0.063 121.6
WS2 (mp-224) <0 0 1> <1 1 1> 0.064 142.0
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.065 142.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.066 249.1
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.066 280.2
C (mp-48) <1 0 0> <1 1 0> 0.070 176.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.070 312.8
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.071 225.9
GdScO3 (mp-5690) <0 1 1> <1 0 0> 0.072 218.0
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.076 86.9
Mg (mp-153) <0 0 1> <1 1 1> 0.082 142.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.086 93.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
74 34 15 0 0 0
34 74 15 0 0 0
15 15 59 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
17.5 -7.6 -2.4 0 0 0
-7.6 17.5 -2.4 0 0 0
-2.4 -2.4 18.2 0 0 0
0 0 0 50.4 0 0
0 0 0 0 50.4 0
0 0 0 0 0 63.8
Shear Modulus GV
21 GPa
Bulk Modulus KV
37 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
35 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
36 GPa
Elastic Anisotropy
0.25
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
20
U Values
--
Pseudopotentials
VASP PAW: Na_pv Al Ge_d
Final Energy/Atom
-3.4190 eV
Corrected Energy
-20.5138 eV
-20.5138 eV = -20.5138 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 10147

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)