material

ScGe2

ID:

mp-10212

DOI:

10.17188/1186818


Tags: Scandium germanium (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
-0.568 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
5.65 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
Cmcm [63]
Hall
-C 2c 2
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]
NdGaO3 (mp-3196) <0 0 1> <1 0 1> 0.004 245.3
Ga2O3 (mp-886) <1 0 -1> <0 1 0> 0.006 344.6
Ga2O3 (mp-886) <1 1 1> <0 1 0> 0.008 254.7
Te2W (mp-22693) <1 0 0> <1 1 0> 0.026 295.1
MoSe2 (mp-1634) <1 1 0> <1 1 0> 0.028 177.1
GaSe (mp-1943) <1 0 0> <0 1 0> 0.028 134.9
LiNbO3 (mp-3731) <1 0 1> <0 0 1> 0.034 234.2
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.046 224.8
MgO (mp-1265) <1 1 1> <0 1 0> 0.052 314.7
C (mp-48) <1 1 1> <0 0 1> 0.055 234.2
GdScO3 (mp-5690) <0 0 1> <0 1 0> 0.061 254.7
Al (mp-134) <1 1 1> <0 1 0> 0.062 224.8
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.067 163.6
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.072 163.6
GdScO3 (mp-5690) <1 0 1> <0 1 0> 0.073 224.8
SrTiO3 (mp-4651) <1 1 1> <0 1 0> 0.073 209.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.082 228.4
SiO2 (mp-6930) <0 0 1> <0 1 0> 0.087 239.7
TiO2 (mp-390) <1 0 0> <0 1 0> 0.093 74.9
Ga2O3 (mp-886) <1 0 0> <0 1 0> 0.095 164.8
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.101 171.3
Fe3O4 (mp-19306) <1 0 0> <1 1 0> 0.103 295.1
TbScO3 (mp-31119) <1 1 0> <0 1 0> 0.108 254.7
DyScO3 (mp-31120) <1 1 0> <0 1 0> 0.110 254.7
CeO2 (mp-20194) <1 1 0> <0 1 0> 0.111 209.8
GaSe (mp-1943) <0 0 1> <0 1 0> 0.113 74.9
YAlO3 (mp-3792) <0 0 1> <0 1 0> 0.113 254.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.114 81.8
AlN (mp-661) <1 1 0> <1 0 1> 0.116 81.8
Si (mp-149) <1 1 0> <0 1 0> 0.116 209.8
LaF3 (mp-905) <1 0 0> <0 1 0> 0.117 269.7
Al2O3 (mp-1143) <1 0 0> <0 1 0> 0.126 254.7
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.132 163.6
AlN (mp-661) <1 1 1> <0 1 0> 0.132 224.8
ZrO2 (mp-2858) <1 0 0> <0 1 0> 0.134 254.7
TiO2 (mp-390) <1 0 1> <1 1 0> 0.136 118.0
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.136 285.4
CaF2 (mp-2741) <1 0 0> <1 0 1> 0.157 245.3
TiO2 (mp-2657) <1 0 0> <0 1 0> 0.158 149.8
Te2W (mp-22693) <0 0 1> <1 0 0> 0.172 285.4
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.174 374.6
GaP (mp-2490) <1 0 0> <1 0 1> 0.176 245.3
AlN (mp-661) <1 0 1> <0 0 1> 0.183 175.7
GdScO3 (mp-5690) <1 1 0> <0 1 0> 0.188 254.7
C (mp-66) <1 0 0> <0 1 0> 0.189 254.7
TeO2 (mp-2125) <1 0 1> <0 1 0> 0.191 314.7
TeO2 (mp-2125) <1 1 0> <0 1 0> 0.193 299.7
MgAl2O4 (mp-3536) <1 0 0> <0 1 0> 0.212 134.9
MgF2 (mp-1249) <1 0 1> <0 1 0> 0.213 239.7
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.219 239.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
145 51 65 0 0 0
51 116 39 0 0 0
65 39 169 0 0 0
0 0 0 60 0 0
0 0 0 0 82 0
0 0 0 0 0 55
Compliance Tensor Sij (10-12Pa-1)
9.3 -3.1 -2.8 0 0 0
-3.1 10.4 -1.2 0 0 0
-2.8 -1.2 7.3 0 0 0
0 0 0 16.7 0 0
0 0 0 0 12.2 0
0 0 0 0 0 18
Shear Modulus GV
58 GPa
Bulk Modulus KV
82 GPa
Shear Modulus GR
54 GPa
Bulk Modulus KR
79 GPa
Shear Modulus GVRH
56 GPa
Bulk Modulus KVRH
81 GPa
Elastic Anisotropy
0.38
Poisson's Ratio
0.22

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
64
U Values
--
Pseudopotentials
VASP PAW: Sc_sv Ge_d
Final Energy/Atom
-5.7603 eV
Corrected Energy
-34.5619 eV
-34.5619 eV = -34.5619 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 76342

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)